2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 545931
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc2c(c(c1)O)cccc2)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)Cc1cc(O)c2c(n1)cccc2)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)16-11-22(12-18(16)21(3)4)10-14-9-19(23)15-7-5-6-8-17(15)20-14/h5-9,13,16,18H,10-12H2,1-4H3,(H,20,23)/t16-,18+/m0/s1
• InChIKey: KMNCTOHBJYCXIX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.322509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45828798
• LogD (pH = 7.4): 0.7534899
• Log P: 2.5351412
• 摩尔折射率: 94.1324 cm^3
• 极化性: 38.35013 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 3.06
• LOG S: -3.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4