(1R,3S)-3-{ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 737221
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-22(18(23)12-4-5-13(10-12)19(24)25)9-8-17-20-15-7-6-14(26-2)11-16(15)21-17/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,20,21)(H,24,25)/t12-,13+/m0/s1
• InChIKey: MZPDXOCXSURXKV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({ethyl[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]amino}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2412996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34461093
• LogD (pH = 7.4): -0.9833334
• Log P: 0.44195452
• 摩尔折射率: 95.8617 cm^3
• 极化性: 38.413597 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7