4-[(2,4-diethoxy-3-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 774120
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: C12(N(CCN(Cc3c(c(c(cc3)OCC)C)OCC)C1)C)CCN(CC2)C
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C22H37N3O2/c1-6-26-20-9-8-19(21(18(20)3)27-7-2)16-25-15-14-24(5)22(17-25)10-12-23(4)13-11-22/h8-9H,6-7,10-17H2,1-5H3
• InChIKey: OJUHWDSAQAFYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-diethoxy-3-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(2,4-diethoxy-3-methylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(2,4-diethoxy-3-methylbenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4423308
• LogD (pH = 7.4): -0.6320911
• Log P: 2.6240318
• 摩尔折射率: 113.4563 cm^3
• 极化性: 44.203243 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.59
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6