N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 750859
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CC(N2CCCC2)CC1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCC(C1)N1CCCC1)OC
• InChI: InChI=1S/C18H26N4O3/c1-19-17(23)13-5-6-16(25-2)15(11-13)20-18(24)22-10-7-14(12-22)21-8-3-4-9-21/h5-6,11,14H,3-4,7-10,12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: WQUVWVKALMHQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.697915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4971619
• LogD (pH = 7.4): -0.8357694
• Log P: 0.61405176
• 摩尔折射率: 97.9561 cm^3
• 极化性: 36.517296 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.06
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4