N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 775583
• 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(cc1)C)C)C(=O)N[C@@H]1[C@H](CN(C1)C1CCCCC1)C1CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-14-8-11-17(21(26)23(14)2)20(25)22-19-13-24(12-18(19)15-9-10-15)16-6-4-3-5-7-16/h8,11,15-16,18-19H,3-7,9-10,12-13H2,1-2H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: JDJSPWFXTNQUOL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-1,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.402839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4984844
• LogD (pH = 7.4): -0.5753635
• Log P: 1.9598895
• 摩尔折射率: 104.918 cm^3
• 极化性: 39.952007 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4