2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 554932
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CC(CC1)(CN(C)C)O)C(=O)C1CC1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1)C
• InChI: InChI=1S/C21H27N3O3/c1-22(2)13-21(27)9-10-23(14-21)19(25)12-24-11-17(20(26)15-7-8-15)16-5-3-4-6-18(16)24/h3-6,11,15,27H,7-10,12-14H2,1-2H3
• InChIKey: WDOYCBKRDBKTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: cyclopropyl[1-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-2-oxoethyl)-1H-indol-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.983126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2439866
• LogD (pH = 7.4): -0.6460782
• Log P: 0.9520335
• 摩尔折射率: 104.311 cm^3
• 极化性: 41.425667 Å^3
• 极化表面积: 65.78 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: 1
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6