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

• ChemBase编号: 413096
• 分子式: C25H32ClN5O3
• 平均质量: 486.00628
• 单一同位素质量: 485.21936759
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)C)Cl)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nn(c1Cl)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32ClN5O3/c1-17-21(22(26)28(2)27-17)16-29-10-8-25(9-11-29)23(32)31(24(33)30(25)12-13-34-3)20-14-18-6-4-5-7-19(18)15-20/h4-7,20H,8-16H2,1-3H3
• InChIKey: VIEPQKKMPIPFHA-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]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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): -0.16417725
• LogD (pH = 7.4): 1.509556
• Log P: 1.920658
• 摩尔折射率: 142.6347 cm^3
• 极化性: 50.421444 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.62
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5