2-benzyl-9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 837635
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSCC1CC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)CSCC1CC1
• InChI: InChI=1S/C22H30N2O2S/c25-20-8-9-22(17-24(20)14-18-4-2-1-3-5-18)10-12-23(13-11-22)21(26)16-27-15-19-6-7-19/h1-5,19H,6-17H2
• InChIKey: VNVLDQWZYVWUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-{[(cyclopropylmethyl)thio]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3164542
• LogD (pH = 7.4): 2.3164542
• Log P: 2.3164542
• Molar Refractivity: 110.5054 cm^3
• Polarizability: 43.084953 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.12
• LOG S: -4.68
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6