N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 463627
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1(c(ncc1)CCCN(C1CC2(OCC1)CCOCC2)C)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCCc1nccn1C
• InChI: InChI=1S/C17H29N3O2/c1-19(9-3-4-16-18-8-10-20(16)2)15-5-11-22-17(14-15)6-12-21-13-7-17/h8,10,15H,3-7,9,11-14H2,1-2H3
• InChIKey: UVOJGWRIWRMEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.919039
• LogD (pH = 7.4): -2.3878946
• Log P: 0.46482992
• 摩尔折射率: 88.0742 cm^3
• 极化性: 34.219864 Å^3
• 极化表面积: 39.52 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: 0.75
• LOG S: -2.44
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5