(1S,5R)-3-(isoquinolin-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 784863
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ccn3)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C20H20N4OS/c25-20-15-5-6-17(24(20)10-16-12-26-13-22-16)11-23(9-15)19-18-4-2-1-3-14(18)7-8-21-19/h1-4,7-8,12-13,15,17H,5-6,9-11H2/t15-,17+/m0/s1
• InChIKey: WEJJVKNYFVRNRO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(isoquinolin-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(isoquinolin-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-isoquinolin-1-yl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6095941
• LogD (pH = 7.4): 2.5901067
• Log P: 2.669959
• 摩尔折射率: 101.9369 cm^3
• 极化性: 39.91836 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3