(2S,4R)-4-hydroxy-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 736477
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(Cc1ccc(SC)cc1)CC=C
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CC=C
• InChI: InChI=1S/C16H22N2O2S/c1-3-8-18(16(20)15-9-13(19)10-17-15)11-12-4-6-14(21-2)7-5-12/h3-7,13,15,17,19H,1,8-11H2,2H3/t13-,15+/m1/s1
• InChIKey: OHCRYQQTCAPEJH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-allyl-4-hydroxy-N-[4-(methylthio)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.826188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.616279
• LogD (pH = 7.4): -0.2541487
• Log P: 1.4795105
• 摩尔折射率: 87.532 cm^3
• 极化性: 34.166073 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.78
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6