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

• ChemBase编号: 339471
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCCN1CCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CSCCN1CCCC1
• InChI: InChI=1S/C19H26N2O3S/c22-18(14-25-11-10-20-8-4-5-9-20)21-12-16(17(13-21)19(23)24)15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: ASNABVBYZRHZDV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0465016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2613724
• LogD (pH = 7.4): -1.2610306
• Log P: -1.2532442
• 摩尔折射率: 100.6963 cm^3
• 极化性: 39.125034 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.32
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7