8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 329441
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2)C)C(C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)C(C)C
• InChI: InChI=1S/C22H29N5O3/c1-16(2)27-20(28)22(24(3)21(27)29)9-11-25(12-10-22)14-17-13-23-26(15-17)18-7-5-6-8-19(18)30-4/h5-8,13,15-16H,9-12,14H2,1-4H3
• InChIKey: UERRNOAWWLYDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8571417
• LogD (pH = 7.4): 0.9133337
• Log P: 1.6780883
• 摩尔折射率: 114.9353 cm^3
• 极化性: 44.512844 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.74
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3