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

• ChemBase编号: 586679
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)C
• InChI: InChI=1S/C27H32N6O2/c1-21-24(19-30(2)29-21)20-31-15-11-27(12-16-31)25(34)32(18-23-9-6-13-28-17-23)26(35)33(27)14-10-22-7-4-3-5-8-22/h3-9,13,17,19H,10-12,14-16,18,20H2,1-2H3
• InChIKey: UMIOAXSMGSODSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): -0.7209764
• LogD (pH = 7.4): 1.1223655
• Log P: 2.0557232
• 摩尔折射率: 146.2612 cm^3
• 极化性: 51.685577 Å^3
• 极化表面积: 74.57 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: 1.53
• LOG S: -4.45
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7