N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 484543
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccc1OC
• InChI: InChI=1S/C21H26N2O3/c1-15(24)22-20-14-23(12-17-6-4-5-7-21(17)26-3)13-19(20)16-8-10-18(25-2)11-9-16/h4-11,19-20H,12-14H2,1-3H3,(H,22,24)/t19-,20+/m0/s1
• InChIKey: ZMHXFUKVCXHXRQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-methoxybenzyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.507273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49076238
• LogD (pH = 7.4): 1.2829118
• Log P: 2.1824923
• 摩尔折射率: 101.9987 cm^3
• 极化性: 39.850918 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6