2-methylpropyl 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 858085
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c(n(nc1)C)C)CN1CC2(N(CC1)C)CCN(C(=O)OCC(C)C)CC2
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)14-27-19(26)25-8-6-20(7-9-25)15-24(11-10-22(20)4)13-18-12-21-23(5)17(18)3/h12,16H,6-11,13-15H2,1-5H3
• InChIKey: SIHOUWOFVBUKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: isobutyl 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.97

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4808493
• LogD (pH = 7.4): 0.26399562
• Log P: 1.4302471
• 摩尔折射率: 119.6836 cm^3
• 极化性: 41.779636 Å^3
• 极化表面积: 53.84 Å^2