(2S,4S)-4-cyclobutaneamido-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 448530
• 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)NCC)C[C@H](NC(=O)C2CCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1OC)NC(=O)C1CCC1
• InChI: InChI=1S/C20H29N3O3/c1-3-21-20(25)17-11-16(22-19(24)14-8-6-9-14)13-23(17)12-15-7-4-5-10-18(15)26-2/h4-5,7,10,14,16-17H,3,6,8-9,11-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: DNLVMACLOMAFBN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.206556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4737513
• LogD (pH = 7.4): 1.3744459
• Log P: 1.4148818
• 摩尔折射率: 100.3217 cm^3
• 极化性: 39.27249 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7