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

• ChemBase编号: 748941
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccn1C
• InChI: InChI=1S/C19H23N3O2/c1-13-6-8-15(9-7-13)16-11-22(12-17(16)20-14(2)23)19(24)18-5-4-10-21(18)3/h4-10,16-17H,11-12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: CMHZRVQPLBOZDH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.692051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.591413
• LogD (pH = 7.4): 1.5914131
• Log P: 1.5914131
• 摩尔折射率: 93.9756 cm^3
• 极化性: 35.519733 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.08
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3