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

• ChemBase编号: 618616
• 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)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CSCC1CC1
• InChI: InChI=1S/C16H20N2O3S/c19-15(10-22-9-11-4-5-11)18-7-12(13(8-18)16(20)21)14-3-1-2-6-17-14/h1-3,6,11-13H,4-5,7-10H2,(H,20,21)/t12-,13-/m1/s1
• InChIKey: ZFHWVCREEISVBV-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.6314212
• LogD (pH = 7.4): -2.2176945
• Log P: 0.119623706
• 摩尔折射率: 84.2924 cm^3
• 极化性: 33.04147 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
• Acid pKa: 3.76706
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1