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

• ChemBase编号: 695533
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c([nH]cc2)cc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H22N4OS/c25-20-16-2-3-18(24(20)10-17-12-26-13-22-17)11-23(9-16)8-14-1-4-19-15(7-14)5-6-21-19/h1,4-7,12-13,16,18,21H,2-3,8-11H2/t16-,18+/m0/s1
• InChIKey: FSSRACHGHUKYLV-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4379087
• LogD (pH = 7.4): 1.3358169
• Log P: 2.2358122
• 摩尔折射率: 102.5307 cm^3
• 极化性: 40.742554 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4