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

• ChemBase编号: 828724
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)C)CCc1ccccc1
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(C)C(=O)N(C3=O)CCc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C25H29N5O2/c1-27-21-11-7-6-10-20(21)26-22(27)18-29-16-13-25(14-17-29)23(31)30(24(32)28(25)2)15-12-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3
• InChIKey: FZUXKCYLAFBUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59736127
• LogD (pH = 7.4): 2.2264547
• Log P: 2.572793
• 摩尔折射率: 123.4448 cm^3
• 极化性: 48.746735 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.47
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5