(2S,4S)-N-ethyl-4-[3-(1H-pyrazol-1-yl)propanamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 473598
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCn1nccc1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)CCn1cccn1
• InChI: InChI=1S/C19H26N6O2/c1-2-21-19(27)17-11-16(14-24(17)13-15-5-3-7-20-12-15)23-18(26)6-10-25-9-4-8-22-25/h3-5,7-9,12,16-17H,2,6,10-11,13-14H2,1H3,(H,21,27)(H,23,26)/t16-,17-/m0/s1
• InChIKey: CHZCXEOSVATMNP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[3-(1H-pyrazol-1-yl)propanamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[3-(pyrazol-1-yl)propanamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[3-(1H-pyrazol-1-yl)propanoyl]amino}-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.877255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4192146
• LogD (pH = 7.4): -0.56549424
• Log P: -0.53003657
• 摩尔折射率: 112.8031 cm^3
• 极化性: 39.316006 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -1.37
• LOG S: -0.74
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8