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

• ChemBase编号: 338884
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22-19-7-5-8-20(23-22)17-25(16-19)15-18-6-4-9-21(14-18)27-13-12-24-10-2-1-3-11-24/h4,6,9,14,19-20H,1-3,5,7-8,10-13,15-17H2,(H,23,26)/t19-,20+/m1/s1
• InChIKey: NTWGXLUDBYVPPN-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4983623
• LogD (pH = 7.4): -0.13398008
• Log P: 2.6045444
• 摩尔折射率: 108.474 cm^3
• 极化性: 42.544357 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6