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

• ChemBase编号: 411124
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(cc([nH]1)CN(C1CC2(OCC1)CCOCC2)C)C(C)(C)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H31N3O2/c1-17(2,3)16-11-14(19-20-16)13-21(4)15-5-8-23-18(12-15)6-9-22-10-7-18/h11,15H,5-10,12-13H2,1-4H3,(H,19,20)
• InChIKey: CRVCZURMBFHYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• Acid pKa: 14.42368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94122744
• LogD (pH = 7.4): 0.81374806
• Log P: 1.9158752
• 摩尔折射率: 93.3001 cm^3
• 极化性: 36.128284 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.56
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4