N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 731091
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2[nH]ccc2)C1)CC(=O)N1CCOCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(=O)N1CCOCC1)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H25N5O4/c1-18-17(25)14-9-12(20-16(24)13-3-2-4-19-13)10-22(14)11-15(23)21-5-7-26-8-6-21/h2-4,12,14,19H,5-11H2,1H3,(H,18,25)(H,20,24)/t12-,14+/m1/s1
• InChIKey: FFYLNKNNCNFJER-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• 别名: (4R)-N-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-4-[(1H-pyrrol-2-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.780857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2599308
• LogD (pH = 7.4): -1.9840837
• Log P: -1.9791408
• 摩尔折射率: 94.5786 cm^3
• 极化性: 36.246918 Å^3
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.25
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5