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

• ChemBase编号: 772965
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H33N5O3/c1-20-23(17-28-29(20)2)18-30-13-11-27(12-14-30)25(33)31(26(34)32(27)15-16-35-3)19-22-9-6-8-21-7-4-5-10-24(21)22/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: ZPYZGBCECOIJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-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): -0.45911017
• LogD (pH = 7.4): 1.3118904
• Log P: 2.270954
• 摩尔折射率: 147.1024 cm^3
• 极化性: 53.02591 Å^3
• 极化表面积: 70.91 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: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6