N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 839341
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CN([C@@H]1Cc2c([C@H]1NC(=O)c1c(C)cc([nH]c1=O)C)cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-11-9-12(2)20-18(23)16(11)19(24)21-17-14-8-6-5-7-13(14)10-15(17)22(3)4/h5-9,15,17H,10H2,1-4H3,(H,20,23)(H,21,24)/t15-,17-/m1/s1
• InChIKey: GNVQLLHCNZJLIM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.033611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3580678
• LogD (pH = 7.4): 0.41301513
• Log P: 1.3688127
• 摩尔折射率: 96.2213 cm^3
• 极化性: 36.265263 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.57
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3