9-(2-butoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 562746
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(c1c(OCCCC)cccc1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C21H33N3O2/c1-4-5-16-26-19-9-7-6-8-18(19)20(25)24-12-10-21(11-13-24)17-22(2)14-15-23(21)3/h6-9H,4-5,10-17H2,1-3H3
• InChIKey: GIZLMFRLMVKVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-butoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(2-butoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-butoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9518905
• LogD (pH = 7.4): 0.6597204
• Log P: 2.2351604
• 摩尔折射率: 106.6574 cm^3
• 极化性: 41.217403 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5