2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 499047
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)c(C(=O)O)ccc(n1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-13(2)17-11-24(12-19(17)22-14(3)25)20-16(21(26)27)9-10-18(23-20)15-7-5-4-6-8-15/h4-10,13,17,19H,11-12H2,1-3H3,(H,22,25)(H,26,27)/t17-,19+/m0/s1
• InChIKey: RELULVOQBYWQBH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7225676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6615887
• LogD (pH = 7.4): 0.35639364
• Log P: 1.8184727
• 摩尔折射率: 104.1898 cm^3
• 极化性: 40.89761 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: 3.11
• LOG S: -4.54
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5