N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 318580
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(c(n(nc1C)CCC)C)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C18H31N3O2/c1-4-8-21-15(3)17(14(2)20-21)13-19-16-5-9-23-18(12-16)6-10-22-11-7-18/h16,19H,4-13H2,1-3H3
• InChIKey: XBIPIDPCZLQAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1471899
• LogD (pH = 7.4): -1.0007694
• Log P: 1.0158575
• 摩尔折射率: 104.0638 cm^3
• 极化性: 35.969536 Å^3
• 极化表面积: 48.31 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: 1
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5