4-{3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 341785
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,22)10-8-14-6-5-7-15(12-14)17(21)20-11-9-16(13-20)19(3)4/h5-7,12,16,22H,8-11,13H2,1-4H3
• InChIKey: ZXXKKLOQDVELKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1950861
• LogD (pH = 7.4): 0.47524297
• Log P: 1.9011164
• 摩尔折射率: 90.7444 cm^3
• 极化性: 34.755726 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5