N-[(3R,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 517914
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnc(cc2)C)C1)C(=O)C1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CC1)NC(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-23(5-2)20(27)17-10-16(12-24(17)19(26)14-8-9-14)22-18(25)15-7-6-13(3)21-11-15/h6-7,11,14,16-17H,4-5,8-10,12H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: FSWDOSBSNHGUQQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-{(3R,5S)-1-(cyclopropylcarbonyl)-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-6-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.233512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050610766
• LogD (pH = 7.4): -0.021621544
• Log P: -0.021238111
• 摩尔折射率: 101.6665 cm^3
• 极化性: 38.962315 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6