4-(2,4-difluoro-3-methoxybenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 758079
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H25F2N3O2/c1-21-8-6-18(7-9-21)12-23(11-10-22(18)2)17(24)13-4-5-14(19)16(25-3)15(13)20/h4-5H,6-12H2,1-3H3
• InChIKey: UFWUDDLCEZAMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluoro-3-methoxybenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(2,4-difluoro-3-methoxybenzoyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(2,4-difluoro-3-methoxybenzoyl)-1,9-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): -2.4932709
• LogD (pH = 7.4): -0.38376227
• Log P: 1.1966653
• 摩尔折射率: 93.2166 cm^3
• 极化性: 35.083694 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2