(3S,4S)-1-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 636750
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)c1cc(C(=O)NC2CC2)ccn1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)c1nccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C17H23N3O3/c1-10(2)13-8-20(9-14(13)17(22)23)15-7-11(5-6-18-15)16(21)19-12-3-4-12/h5-7,10,12-14H,3-4,8-9H2,1-2H3,(H,19,21)(H,22,23)/t13-,14+/m0/s1
• InChIKey: FICKKROMESBWRB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[4-(cyclopropylcarbamoyl)pyridin-2-yl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{4-[(cyclopropylamino)carbonyl]-2-pyridinyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8363087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27074173
• LogD (pH = 7.4): -1.3039283
• Log P: 0.8678878
• 摩尔折射率: 87.0776 cm^3
• 极化性: 32.752243 Å^3
• 极化表面积: 82.53 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: 2
• Log P: -0.83
• LOG S: -2.12
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5