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

• ChemBase编号: 659171
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1OC)NC(=O)CNC(=O)N
• InChI: InChI=1S/C18H27N5O4/c1-3-20-17(25)14-8-13(22-16(24)9-21-18(19)26)11-23(14)10-12-6-4-5-7-15(12)27-2/h4-7,13-14H,3,8-11H2,1-2H3,(H,20,25)(H,22,24)(H3,19,21,26)/t13-,14-/m0/s1
• InChIKey: BEXTXCOTKTUNGU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[N-(aminocarbonyl)glycyl]amino}-N-ethyl-1-(2-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.393658
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2150507
• LogD (pH = 7.4): -1.2913952
• Log P: -1.2483118
• 摩尔折射率: 99.8017 cm^3
• 极化性: 38.715794 Å^3
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.52
• LOG S: -1.96
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 8