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

• ChemBase编号: 477373
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c([nH]nc1C)C)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1[nH]nc(c1CNC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C15H25N3O2/c1-11-14(12(2)18-17-11)10-16-13-3-6-20-15(9-13)4-7-19-8-5-15/h13,16H,3-10H2,1-2H3,(H,17,18)
• InChIKey: OYPJOLBKMLHTRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1525435
• LogD (pH = 7.4): -2.0157712
• Log P: 0.012851036
• 摩尔折射率: 79.5752 cm^3
• 极化性: 30.530636 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.38
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 3