(2S,4S)-4-amino-N-methyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 522743
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(C)nccc1c1ccccc1)N
• InChI: InChI=1S/C19H22N4O2/c1-12-17(15(8-9-22-12)13-6-4-3-5-7-13)19(25)23-11-14(20)10-16(23)18(24)21-2/h3-9,14,16H,10-11,20H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
• InChIKey: FLFWHMVTGHEOAB-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.409855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9545634
• LogD (pH = 7.4): -1.6490326
• Log P: 0.09005245
• 摩尔折射率: 95.5658 cm^3
• 极化性: 38.035027 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.22
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3