1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 827635
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-20(2)12-18(23)9-10-21(13-18)17(22)8-7-14-11-19-16-6-4-3-5-15(14)16/h3-6,11,19,23H,7-10,12-13H2,1-2H3
• InChIKey: IMDKLIGNSIMOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[3-(1H-indol-3-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.980502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.200773
• LogD (pH = 7.4): -0.6028647
• Log P: 0.99524736
• 摩尔折射率: 91.4363 cm^3
• 极化性: 36.581295 Å^3
• 极化表面积: 59.57 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: 2
• Log P: 0.83
• LOG S: -2.21
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 5