(2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 790931
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccnc(c1)NC)NC(=O)C1CCC1
• InChI: InChI=1S/C19H27N5O3/c1-3-21-18(26)15-10-14(23-17(25)12-5-4-6-12)11-24(15)19(27)13-7-8-22-16(9-13)20-2/h7-9,12,14-15H,3-6,10-11H2,1-2H3,(H,20,22)(H,21,26)(H,23,25)/t14-,15-/m0/s1
• InChIKey: XJHVDFCXZUNVEY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-N-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-[2-(methylamino)isonicotinoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.876263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3056394
• LogD (pH = 7.4): -0.2224668
• Log P: -0.22128798
• 摩尔折射率: 102.538 cm^3
• 极化性: 38.357296 Å^3
• 极化表面积: 103.43 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: 3
• Log P: -1.23
• LOG S: -2.18
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6