3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide

• ChemBase编号: 577114
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)c1cc(CN2C[C@H](CC2)O)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-3-8-18(25-2)19(14)21-20(24)16-7-4-6-15(11-16)12-22-10-9-17(23)13-22/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1
• InChIKey: IOMNAXNHJDXXIU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(2-methoxy-6-methylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.724952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29095697
• LogD (pH = 7.4): 2.0332372
• Log P: 2.6203773
• 摩尔折射率: 100.4975 cm^3
• 极化性: 37.839436 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5