8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 608137
• 分子式: C24H32ClN5O4
• 平均质量: 489.99498
• 单一同位素质量: 489.21428221
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)C)Cl)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nn(c1Cl)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H32ClN5O4/c1-17-20(21(25)27(2)26-17)16-28-10-8-24(9-11-28)22(31)29(23(32)30(24)12-13-33-3)15-18-6-5-7-19(14-18)34-4/h5-7,14H,8-13,15-16H2,1-4H3
• InChIKey: XJUXJILHDUIVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71016526
• LogD (pH = 7.4): 0.96356803
• Log P: 1.3746699
• 摩尔折射率: 141.3631 cm^3
• 极化性: 50.01101 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6