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

• ChemBase编号: 496185
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1(CCCC1)c1ccc(cc1)OC)N
• InChI: InChI=1S/C20H29N3O3/c1-3-22-18(24)17-12-15(21)13-23(17)19(25)20(10-4-5-11-20)14-6-8-16(26-2)9-7-14/h6-9,15,17H,3-5,10-13,21H2,1-2H3,(H,22,24)/t15-,17-/m0/s1
• InChIKey: WHVUDESJGDGHIJ-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.375566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7068658
• LogD (pH = 7.4): -0.50506383
• Log P: 1.2328434
• 摩尔折射率: 99.7335 cm^3
• 极化性: 39.2722 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: 1.52
• LOG S: -3.12
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5