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

• ChemBase编号: 532581
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(cc([nH]1)CN(C1CC2(OCC1)CCOCC2)C)c1ccccc1
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-23(18-7-10-25-20(14-18)8-11-24-12-9-20)15-17-13-19(22-21-17)16-5-3-2-4-6-16/h2-6,13,18H,7-12,14-15H2,1H3,(H,21,22)
• InChIKey: LAFJTAWDMAQAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0470698
• LogD (pH = 7.4): 0.6400238
• Log P: 2.0180442
• 摩尔折射率: 99.7704 cm^3
• 极化性: 39.809082 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: 2.5
• LOG S: -2.58
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4