N-methyl-N-{2-[4-(propan-2-yl)phenoxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 507337
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C12(CC(N(CCOc3ccc(cc3)C(C)C)C)CCO1)CCOCC2
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCOc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H33NO3/c1-17(2)18-4-6-20(7-5-18)24-15-11-22(3)19-8-12-25-21(16-19)9-13-23-14-10-21/h4-7,17,19H,8-16H2,1-3H3
• InChIKey: DTJNPDKAYSDCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[4-(propan-2-yl)phenoxy]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(4-isopropylphenoxy)ethyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(4-isopropylphenoxy)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45564082
• LogD (pH = 7.4): 0.84184015
• Log P: 2.925369
• 摩尔折射率: 101.5717 cm^3
• 极化性: 40.00512 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.34
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6