(1S,5R)-3-[2-(1H-indol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746993
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCc1c[nH]c2c1cccc2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4OS/c26-21-16-5-6-18(25(21)11-17-13-27-14-23-17)12-24(10-16)8-7-15-9-22-20-4-2-1-3-19(15)20/h1-4,9,13-14,16,18,22H,5-8,10-12H2/t16-,18+/m0/s1
• InChIKey: TWIBVNDVZNFLCA-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(1H-indol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(1H-indol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(1H-indol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.16468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45794532
• LogD (pH = 7.4): 1.2639966
• Log P: 2.5244734
• 摩尔折射率: 107.2857 cm^3
• 极化性: 42.51067 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5