8-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 863169
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(C(=O)N3C[C@H](CC3)N(C)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1cccc2c1[nH]c(C)cc2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-11-9-15(21)13-5-4-6-14(16(13)18-11)17(22)20-8-7-12(10-20)19(2)3/h4-6,9,12H,7-8,10H2,1-3H3,(H,18,21)/t12-/m0/s1
• InChIKey: VFADRZCDUZGDSR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methyl-1H-quinolin-4-one
• 别名: 8-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.710604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1443322
• LogD (pH = 7.4): 0.6275468
• Log P: 1.4168415
• 摩尔折射率: 90.2953 cm^3
• 极化性: 32.590958 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.39
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2