8-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 459584
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1N(Cc3c(C1)cccc3)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C23H33N3O2/c1-17(2)14-26-16-23(13-21(26)27)8-10-25(11-9-23)22(28)20-12-18-6-4-5-7-19(18)15-24(20)3/h4-7,17,20H,8-16H2,1-3H3
• InChIKey: WOWXKRSZOVFNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20911229
• LogD (pH = 7.4): 1.7324493
• Log P: 1.969158
• 摩尔折射率: 111.6611 cm^3
• 极化性: 43.386894 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.78
• LOG S: -4.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3