N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 790830
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(Nc1cc(cc(c1)OC)OC)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C20H24N2O4/c1-25-18-9-16(10-19(11-18)26-2)21-20(24)15-5-3-14(4-6-15)12-22-8-7-17(23)13-22/h3-6,9-11,17,23H,7-8,12-13H2,1-2H3,(H,21,24)/t17-/m0/s1
• InChIKey: SDJPJKXGWBTHBH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide
• 别名: N-(3,5-dimethoxyphenyl)-4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.533112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91247785
• LogD (pH = 7.4): 0.8414938
• Log P: 1.9492847
• 摩尔折射率: 101.9195 cm^3
• 极化性: 38.593376 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.48
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6