ethyl 2-{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}acetate

• ChemBase编号: 339803
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(c(nn(c1)C)C)CN1CCC2(C(CN(CC(=O)OCC)CC2)CO)CC1
• Canonical SMILES: CCOC(=O)CN1CCC2(C(C1)CO)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H34N4O3/c1-4-27-19(26)14-24-10-7-20(18(13-24)15-25)5-8-23(9-6-20)12-17-11-22(3)21-16(17)2/h11,18,25H,4-10,12-15H2,1-3H3
• InChIKey: NDUPISVFOCRJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}acetate
• IUPAC传统名: ethyl 2-{9-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}acetate
• 别名: ethyl [9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.413723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3876276
• LogD (pH = 7.4): -1.1981976
• Log P: 0.104945116
• 摩尔折射率: 117.69 cm^3
• 极化性: 41.26817 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.46
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7