(2S,4S)-N-ethyl-4-[2-(2-ethyl-1H-imidazol-1-yl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 346524
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(ncc1)CC)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cn1ccnc1CC
• InChI: InChI=1S/C19H31N5O3/c1-3-17-21-7-8-23(17)13-18(25)22-14-11-16(19(26)20-4-2)24(12-14)15-5-9-27-10-6-15/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,20,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: FMQRHHMNFIGWAT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-ethyl-1H-imidazol-1-yl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-ethylimidazol-1-yl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-ethyl-1H-imidazol-1-yl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.946766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8860092
• LogD (pH = 7.4): -1.4026347
• Log P: -0.81171733
• 摩尔折射率: 102.1392 cm^3
• 极化性: 39.742016 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.35
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7