3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 594773
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2,23)9-8-15-6-5-7-16(12-15)17(22)21-11-10-19(24,14-21)13-20(3)4/h5-7,12,23-24H,8-11,13-14H2,1-4H3
• InChIKey: MCBIKEOMCDCBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.965853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.061233
• LogD (pH = 7.4): -0.4633209
• Log P: 1.1347831
• 摩尔折射率: 96.9263 cm^3
• 极化性: 37.216682 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.73
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6