(1S,5R)-3-(1-benzothiophen-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 390126
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1sc2c(c1)cccc2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H20N2OS/c20-17-13-5-3-6-14(18-17)10-19(9-13)11-15-8-12-4-1-2-7-16(12)21-15/h1-2,4,7-8,13-14H,3,5-6,9-11H2,(H,18,20)/t13-,14+/m1/s1
• InChIKey: YGRGXMVQBHXWBH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzothiophen-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(1-benzothiophen-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(1-benzothien-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.493904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.41283745
• LogD (pH = 7.4): 1.0352917
• Log P: 2.9016693
• 摩尔折射率: 84.9739 cm^3
• 极化性: 34.351612 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2