(2S,4R)-4-amino-N-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 779522
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)N1CCOCC1)N
• InChI: InChI=1S/C17H26N4O2/c1-19-17(22)16-10-14(18)12-21(16)11-13-3-2-4-15(9-13)20-5-7-23-8-6-20/h2-4,9,14,16H,5-8,10-12,18H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: XSIQOERQXNNCOD-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1490073
• LogD (pH = 7.4): -1.8845859
• Log P: 0.062077094
• 摩尔折射率: 91.169 cm^3
• 极化性: 35.21741 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.14
• LOG S: -1.86
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4