(2S,4R)-4-amino-N-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 816629
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)c2c(N3CCOCC3)nccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccnc1N1CCOCC1)N
• InChI: InChI=1S/C16H23N5O3/c1-18-15(22)13-9-11(17)10-21(13)16(23)12-3-2-4-19-14(12)20-5-7-24-8-6-20/h2-4,11,13H,5-10,17H2,1H3,(H,18,22)/t11-,13+/m1/s1
• InChIKey: WMALPHALCBDQJH-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.273783
• LogD (pH = 7.4): -2.9440389
• Log P: -1.2045422
• 摩尔折射率: 89.6547 cm^3
• 极化性: 33.848804 Å^3
• 极化表面积: 100.79 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: 5
• 质子供体: 2
• Log P: -3.39
• LOG S: -0.05
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3