5-cyano-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 782540
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCOC
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C18H24N4O3/c1-11-14(7-13(8-19)17(23)20-11)18(24)21-16-10-22(5-6-25-2)9-15(16)12-3-4-12/h7,12,15-16H,3-6,9-10H2,1-2H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: ZXBJLXAZTJAUJA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.869016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0137975
• LogD (pH = 7.4): -1.7665269
• Log P: -1.6430193
• 摩尔折射率: 95.0291 cm^3
• 极化性: 35.726315 Å^3
• 极化表面积: 94.46 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: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.71
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 6