3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 519476
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-7-14(2)17-15(8-13)9-16(18(23)20-17)10-22-6-5-19(24,12-22)11-21(3)4/h7-9,24H,5-6,10-12H2,1-4H3,(H,20,23)
• InChIKey: PCIAXIWLCNHMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}methyl)-6,8-dimethyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.713002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1971047
• LogD (pH = 7.4): -0.58040047
• Log P: 1.6480241
• 摩尔折射率: 99.9878 cm^3
• 极化性: 37.35704 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.26
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4