N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 633903
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)C(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1c[nH]c(cc1=O)C)CC(=O)N)C
• InChI: InChI=1S/C16H24N4O3/c1-9(2)12-6-20(8-15(17)22)7-13(12)19-16(23)11-5-18-10(3)4-14(11)21/h4-5,9,12-13H,6-8H2,1-3H3,(H2,17,22)(H,18,21)(H,19,23)/t12-,13+/m1/s1
• InChIKey: ZURAVDDOTCGCNI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.131075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8032979
• LogD (pH = 7.4): -0.7353415
• Log P: -0.67140067
• 摩尔折射率: 88.2872 cm^3
• 极化性: 33.441914 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: -1.15
• LOG S: -1.86
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5