(2R,4R)-N-(1-benzothiophen-2-ylmethyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 634625
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)[C@@H]1NC[C@@H](C1)O)C
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C15H18N2O2S/c1-17(15(19)13-7-11(18)8-16-13)9-12-6-10-4-2-3-5-14(10)20-12/h2-6,11,13,16,18H,7-9H2,1H3/t11-,13-/m1/s1
• InChIKey: LAYYKTWVWGRGIE-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-(1-benzothiophen-2-ylmethyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-(1-benzothiophen-2-ylmethyl)-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-benzothien-2-ylmethyl)-4-hydroxy-N-methyl-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9675392
• LogD (pH = 7.4): -0.6060091
• Log P: 1.1285079
• 摩尔折射率: 78.7346 cm^3
• 极化性: 32.00459 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.76
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3