1-butyl-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 407779
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C21H33N3O2/c1-5-6-11-24-15(2)17(21-18(24)8-7-9-19(21)25)13-20(26)23-12-10-16(14-23)22(3)4/h16H,5-14H2,1-4H3
• InChIKey: WISORGYTIPBWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-butyl-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 1-butyl-3-{2-[3-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.282333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44438216
• LogD (pH = 7.4): 1.3277173
• Log P: 2.117243
• 摩尔折射率: 106.5459 cm^3
• 极化性: 40.51163 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 4.0
• LOG S: -3.08
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3