9-(2,3-dihydro-1H-indene-1-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 684559
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)C2CCc3c2cccc3)CCC1=O)C
• InChI: InChI=1S/C23H33N3O2/c1-24(2)15-16-26-17-23(10-9-21(26)27)11-13-25(14-12-23)22(28)20-8-7-18-5-3-4-6-19(18)20/h3-6,20H,7-17H2,1-2H3
• InChIKey: YAGLHVBIOMUNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dihydro-1H-indene-1-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-dihydro-1H-indene-1-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dihydro-1H-inden-1-ylcarbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1074039
• LogD (pH = 7.4): 0.64791
• Log P: 1.7472732
• 摩尔折射率: 111.9759 cm^3
• 极化性: 43.3876 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.31
• LOG S: -3.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4