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

• ChemBase编号: 552319
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2cc(OC)ccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-14(24)22-20-13-23(21(25)16-5-4-6-18(11-16)27-3)12-19(20)15-7-9-17(26-2)10-8-15/h4-11,19-20H,12-13H2,1-3H3,(H,22,24)/t19-,20+/m0/s1
• InChIKey: TXECQWCBGPPGOS-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.215531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5390878
• LogD (pH = 7.4): 1.5390879
• Log P: 1.5390879
• 摩尔折射率: 102.3278 cm^3
• 极化性: 39.32384 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5