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

• ChemBase编号: 661638
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1cccnc1)C
• InChI: InChI=1S/C27H34N6O2/c1-20(2)10-14-33-26(35)32(18-21-7-6-13-28-17-21)25(34)27(33)11-15-31(16-12-27)19-24-29-22-8-4-5-9-23(22)30(24)3/h4-9,13,17,20H,10-12,14-16,18-19H2,1-3H3
• InChIKey: AQVVVRPILVBCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(3-methylbutyl)-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): 0.6625022
• LogD (pH = 7.4): 2.3481855
• Log P: 2.6773775
• 摩尔折射率: 134.9551 cm^3
• 极化性: 53.366108 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: 2.52
• LOG S: -4.65
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6