methyl (2S,4S)-1-methyl-4-{1-[(4-methylphenyl)amino]cyclopentaneamido}pyrrolidine-2-carboxylate

• ChemBase编号: 685033
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2(Nc3ccc(cc3)C)CCCC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-14-6-8-15(9-7-14)22-20(10-4-5-11-20)19(25)21-16-12-17(18(24)26-3)23(2)13-16/h6-9,16-17,22H,4-5,10-13H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: XJMUZHLKHCQWDS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-{1-[(4-methylphenyl)amino]cyclopentaneamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-{1-[(4-methylphenyl)amino]cyclopentaneamido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-[({1-[(4-methylphenyl)amino]cyclopentyl}carbonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.425077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7738836
• LogD (pH = 7.4): 2.2293038
• Log P: 2.2396913
• 摩尔折射率: 101.7342 cm^3
• 极化性: 39.219425 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6