(3aR,4aR,8aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 202838
• Molecular Formular: C32H39ClN2O3
• Molecular Mass: 535.11666
• Monoisotopic Mass: 534.2649208
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(c2ccc(cc2)Cl)c2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C3(CCC[C@@]1(C2)C)CO3
• InChI: InChI=1S/C32H39ClN2O3/c1-31-12-5-13-32(21-37-32)28(31)18-25-26(30(36)38-27(25)19-31)20-34-14-16-35(17-15-34)29(22-6-3-2-4-7-22)23-8-10-24(33)11-9-23/h2-4,6-11,25-29H,5,12-21H2,1H3/t25-,26?,27-,28-,29?,31-,32?/m1/s1
• InChIKey: YFSJFJGUSDZTSP-PFTLGUGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,8aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,8aR,9aR)-3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164258748
• PubChem CID: 16400387

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9393718
• LogD (pH = 7.4): 4.70197
• Log P: 5.7514057
• Molar Refractivity: 149.584 cm^3
• Polarizability: 59.47492 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds