(2S,4S)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 533664
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: N1(C(=O)c2cc(ccc2)C)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)C)NC(=O)CNC(=O)N
• InChI: InChI=1S/C18H25N5O4/c1-3-20-16(25)14-8-13(22-15(24)9-21-18(19)27)10-23(14)17(26)12-6-4-5-11(2)7-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,20,25)(H,22,24)(H3,19,21,27)/t13-,14-/m0/s1
• InChIKey: DQXCBTWPMRADMV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[N-(aminocarbonyl)glycyl]amino}-N-ethyl-1-(3-methylbenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.331338
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2206235
• LogD (pH = 7.4): -1.2206235
• Log P: -1.2206235
• 摩尔折射率: 98.7088 cm^3
• 极化性: 37.466682 Å^3
• 极化表面积: 133.63 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: 4
• Log P: -2.44
• LOG S: -1.16
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 6