(5S,9aS,9bS)-2-cyclopentyl-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 465992
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCCC1)/C=C/c1cc(c(cc1)O)OC)CCC3
• Canonical SMILES: COc1cc(/C=C/[C@@H]2C[C@@H]3[C@]4(N2CCC4)C(=O)N(C3)C2CCCC2)ccc1O
• InChI: InChI=1S/C23H30N2O3/c1-28-21-13-16(8-10-20(21)26)7-9-19-14-17-15-24(18-5-2-3-6-18)22(27)23(17)11-4-12-25(19)23/h7-10,13,17-19,26H,2-6,11-12,14-15H2,1H3/b9-7+/t17-,19+,23-/m0/s1
• InChIKey: BAKMNIUMNVULRT-CJQWHWIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-cyclopentyl-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-2-cyclopentyl-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-cyclopentyl-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.14

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.998012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46250525
• LogD (pH = 7.4): 2.2328436
• Log P: 3.06247
• Molar Refractivity: 109.9792 cm^3
• Polarizability: 42.566685 Å^3
• Polar Surface Area: 53.01 Å^2