3-[(dimethylamino)methyl]-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 707245
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-20(2)13-19(24)11-12-22(14-19)18(23)17-10-9-16(21(17)3)15-7-5-4-6-8-15/h4-10,24H,11-14H2,1-3H3
• InChIKey: LHKDNRQKFGZEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1-methyl-5-phenylpyrrole-2-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.982648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9334768
• LogD (pH = 7.4): -0.33556467
• Log P: 1.2625391
• 摩尔折射率: 96.2441 cm^3
• 极化性: 37.89234 Å^3
• 极化表面积: 48.71 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: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.83
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4