(2S,4R)-4-amino-1-[2-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 569155
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c1-13(2)21-18(24)17-11-14(20)12-23(17)19(25)15-5-3-4-6-16(15)22-7-9-26-10-8-22/h3-6,13-14,17H,7-12,20H2,1-2H3,(H,21,24)/t14-,17+/m1/s1
• InChIKey: LFVBJVDJSXJOGT-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(morpholin-4-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-[2-(morpholin-4-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.32548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7475853
• LogD (pH = 7.4): -1.5455221
• Log P: 0.19205573
• 摩尔折射率: 100.6655 cm^3
• 极化性: 38.385963 Å^3
• 极化表面积: 87.9 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: -1.91
• LOG S: -1.51
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4