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

• ChemBase编号: 592341
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCC(=O)N1CCOCC1)N
• InChI: InChI=1S/C19H28N4O4/c1-21-19(25)17-10-15(20)12-23(17)11-14-2-4-16(5-3-14)27-13-18(24)22-6-8-26-9-7-22/h2-5,15,17H,6-13,20H2,1H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: MISGNMSIGVOCQK-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.198867
• LogD (pH = 7.4): -3.0270686
• Log P: -1.0852453
• 摩尔折射率: 100.9038 cm^3
• 极化性: 39.671673 Å^3
• 极化表面积: 97.13 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: 6
• 质子供体: 2
• Log P: -1.47
• LOG S: -2.0
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6