2-methyl-9-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700299
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C21H28N2O2/c1-22-15-21(9-8-19(22)24)10-12-23(13-11-21)20(25)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,18H,6-15H2,1H3
• InChIKey: QXYHHIRFRZXDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1731968
• LogD (pH = 7.4): 2.1731973
• Log P: 2.1731975
• 摩尔折射率: 98.5578 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: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1