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

• ChemBase编号: 850772
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1n(cc(c1)CCCN(C1CC2(OCC1)CCOCC2)C)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)CCCc1cnn(c1)C
• InChI: InChI=1S/C17H29N3O2/c1-19(8-3-4-15-13-18-20(2)14-15)16-5-9-22-17(12-16)6-10-21-11-7-17/h13-14,16H,3-12H2,1-2H3
• InChIKey: XJVCKGOHDFBUMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-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-pyrazol-4-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5503435
• LogD (pH = 7.4): -1.7647054
• Log P: 0.9218734
• 摩尔折射率: 99.7007 cm^3
• 极化性: 34.213604 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: 1.19
• LOG S: -2.44
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5