(1S,5R)-3-{[3-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 486806
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22-19-9-5-10-20(23-22)15-24(14-19)13-18-8-4-11-21(12-18)26-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-20H,5,9-10,13-16H2,(H,23,25)/t19-,20+/m1/s1
• InChIKey: AZAWDNBFVSWHAH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[3-(benzyloxy)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(benzyloxy)benzyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.23019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43592542
• LogD (pH = 7.4): 2.141787
• Log P: 3.4600067
• 摩尔折射率: 102.9255 cm^3
• 极化性: 40.295784 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.02
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5