(2S,4R)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 581750
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C2(CC2)c2ccc(cc2)OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(cc1)OC)N
• InChI: InChI=1S/C18H25N3O3/c1-3-20-16(22)15-10-13(19)11-21(15)17(23)18(8-9-18)12-4-6-14(24-2)7-5-12/h4-7,13,15H,3,8-11,19H2,1-2H3,(H,20,22)/t13-,15+/m1/s1
• InChIKey: ZXQICSBWHREKFW-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.274942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.596003
• LogD (pH = 7.4): -1.3942012
• Log P: 0.3437061
• 摩尔折射率: 90.5315 cm^3
• 极化性: 35.594418 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 0.39
• LOG S: -1.95
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5