3-[(dimethylamino)methyl]-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 716788
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C19H27N3O2/c1-13-7-6-8-15-14(2)17(21(5)16(13)15)18(23)22-10-9-19(24,12-22)11-20(3)4/h6-8,24H,9-12H2,1-5H3
• InChIKey: YLCVJIZUGVHTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1,3,7-trimethylindole-2-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinol

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): -1.4549826
• LogD (pH = 7.4): 0.14292951
• Log P: 1.7410333
• 摩尔折射率: 97.6405 cm^3
• 极化性: 37.97459 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.14
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3