(1S,5R)-3-{[3-(2-methylphenyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 610622
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H26N2O/c1-16-6-2-3-11-21(16)18-8-4-7-17(12-18)13-24-14-19-9-5-10-20(15-24)23-22(19)25/h2-4,6-8,11-12,19-20H,5,9-10,13-15H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: CVGJPIGIKARCJE-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(2-methylphenyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[3-(2-methylphenyl)phenyl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2'-methylbiphenyl-3-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.507069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7361017
• LogD (pH = 7.4): 2.1784735
• Log P: 4.0538516
• 摩尔折射率: 102.0271 cm^3
• 极化性: 40.970554 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3