(3S,4S)-1-(3-cyano-2-methoxypyridin-4-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 554645
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-9(2)11-7-18(8-12(11)15(19)20)13-4-5-17-14(21-3)10(13)6-16/h4-5,9,11-12H,7-8H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: UHDWKJYGWHYDMG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-cyano-2-methoxypyridin-4-yl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-cyano-2-methoxypyridin-4-yl)-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3-cyano-2-methoxy-4-pyridinyl)-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6035645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.634529
• LogD (pH = 7.4): -1.4591069
• Log P: 1.2269984
• 摩尔折射率: 78.0761 cm^3
• 极化性: 29.479723 Å^3
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.35
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4