(2R,4R)-4-hydroxy-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrrolidine-2-carboxamide

• ChemBase编号: 639310
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1[C@@H](C(=O)NCCCSCc2cc(ccc2)C)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C16H24N2O2S/c1-12-4-2-5-13(8-12)11-21-7-3-6-17-16(20)15-9-14(19)10-18-15/h2,4-5,8,14-15,18-19H,3,6-7,9-11H2,1H3,(H,17,20)/t14-,15-/m1/s1
• InChIKey: CQCVUTVHPGCMLX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-hydroxy-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-4-hydroxy-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-{3-[(3-methylbenzyl)thio]propyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.771771
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7747711
• LogD (pH = 7.4): -0.39728606
• Log P: 1.3142473
• 摩尔折射率: 87.6414 cm^3
• 极化性: 34.351665 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.85
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7