3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-cyclohexyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 360720
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)CCN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(CCN1C[C@@H]3C[C@@H]1CC3)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c26-21(27)16-7-9-19-20(13-16)24(11-10-23-14-15-6-8-18(23)12-15)22(28)25(19)17-4-2-1-3-5-17/h7,9,13,15,17-18H,1-6,8,10-12,14H2,(H,26,27)/t15-,18-/m0/s1
• InChIKey: VEBPCRHFKQUNQS-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-cyclohexyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 3-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl}-1-cyclohexyl-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 3-{2-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]ethyl}-1-cyclohexyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.792894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78408
• LogD (pH = 7.4): 0.7516663
• Log P: 0.78771704
• 摩尔折射率: 107.0683 cm^3
• 极化性: 41.21303 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 5