4-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 835112
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C18H31N5O2/c1-14-16(15(2)23(20-14)10-11-24)12-22-9-8-21(3)18(13-22)5-4-17(25)19-7-6-18/h24H,4-13H2,1-3H3,(H,19,25)
• InChIKey: GNSRCYFYHALGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.466882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0944443
• LogD (pH = 7.4): -2.5104053
• Log P: -0.877187
• 摩尔折射率: 110.3018 cm^3
• 极化性: 37.950447 Å^3
• 极化表面积: 73.63 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: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.75
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4