8-(2,3-dihydro-1H-indene-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 630176
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)CCC3)CCC1=O)C
• InChI: InChI=1S/C23H33N3O2/c1-24(2)13-14-25-16-23(11-9-21(25)27)10-4-12-26(17-23)22(28)20-8-7-18-5-3-6-19(18)15-20/h7-8,15H,3-6,9-14,16-17H2,1-2H3
• InChIKey: XBRUZLIRAVFBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-indene-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,3-dihydro-1H-indene-5-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,3-dihydro-1H-inden-5-ylcarbonyl)-2-[2-(dimethylamino)ethyl]-2,8-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): -0.51665795
• LogD (pH = 7.4): 1.2386562
• Log P: 2.3380191
• 摩尔折射率: 112.8382 cm^3
• 极化性: 43.016533 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: 2.04
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4