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

• ChemBase编号: 676730
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2n(ccc2)C)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)c1cccn1C
• InChI: InChI=1S/C19H23N3O3/c1-13(23)20-17-12-22(19(24)18-5-4-10-21(18)2)11-16(17)14-6-8-15(25-3)9-7-14/h4-10,16-17H,11-12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: LAAMWVDVTVWSPH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.437944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9203204
• LogD (pH = 7.4): 0.92032045
• Log P: 0.92032045
• 摩尔折射率: 95.3976 cm^3
• 极化性: 36.283176 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.05
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4