(1S,5R)-3-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 534980
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3nc4c([nH]3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2CC1CC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O2/c26-20(10-9-19-22-17-3-1-2-4-18(17)23-19)24-12-15-7-8-16(13-24)25(21(15)27)11-14-5-6-14/h1-4,14-16H,5-13H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: FQHFKENPHXUCTK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1523926
• LogD (pH = 7.4): 1.3820865
• Log P: 1.386088
• 摩尔折射率: 101.4048 cm^3
• 极化性: 40.653824 Å^3
• 极化表面积: 69.3 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: 1.93
• LOG S: -3.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5