2-ethyl-8-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 853498
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1Cc3c(CC1)cccc3)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N2O2/c1-2-22-15-21(14-19(22)24)9-11-23(12-10-21)20(25)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,18H,2,7-15H2,1H3
• InChIKey: KQVUGWPZWLNFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0854359
• LogD (pH = 7.4): 2.0854366
• Log P: 2.0854366
• 摩尔折射率: 98.7054 cm^3
• 极化性: 38.178024 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2