(3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 363100
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCC1CC1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CSCC1CC1
• InChI: InChI=1S/C16H20N2O3S/c19-15(10-22-9-11-1-2-11)18-7-13(14(8-18)16(20)21)12-3-5-17-6-4-12/h3-6,11,13-14H,1-2,7-10H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: UEAWPHGADFPOSA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(cyclopropylmethyl)thio]acetyl}-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8619366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6937386
• LogD (pH = 7.4): -2.2870162
• Log P: -0.18794127
• 摩尔折射率: 84.7673 cm^3
• 极化性: 33.040703 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.32
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6