N-[(3R,4S)-1-cycloheptyl-4-cyclopropylpyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 817655
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCCCCC2)C2CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-14-10-20(25)17(11-22-14)21(26)23-19-13-24(12-18(19)15-8-9-15)16-6-4-2-3-5-7-16/h10-11,15-16,18-19H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
• InChIKey: ZGUQUDKGTBPYRT-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9467537
• LogD (pH = 7.4): 0.3405097
• Log P: 2.437672
• 摩尔折射率: 104.1934 cm^3
• 极化性: 39.952007 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.132482

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4