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

• ChemBase编号: 681269
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1(c(ncc1)C)CCN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCn1ccnc1C
• InChI: InChI=1S/C16H27N3O2/c1-14-17-6-7-19(14)9-8-18(2)15-3-10-21-16(13-15)4-11-20-12-5-16/h6-7,15H,3-5,8-13H2,1-2H3
• InChIKey: NXTPLLVAQSMEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.92
• 极化表面积: 39.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2099905
• LogD (pH = 7.4): -2.3052642
• Log P: 0.06630202
• 摩尔折射率: 83.2099 cm^3
• 极化性: 32.38022 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4