(1S,5R)-6-(1H-indole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 831230
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4OS/c25-20(19-7-15-3-1-2-4-18(15)22-19)24-9-14-5-6-17(24)11-23(8-14)10-16-12-26-13-21-16/h1-4,7,12-14,17,22H,5-6,8-11H2/t14-,17+/m0/s1
• InChIKey: GATDTFJADFAKTB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1H-indole-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1H-indol-2-ylcarbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.322228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1099212
• LogD (pH = 7.4): 2.1176782
• Log P: 2.1719449
• 摩尔折射率: 103.0641 cm^3
• 极化性: 40.535946 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.41
• LOG S: -2.22
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3