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

• ChemBase编号: 558650
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H27N5O2/c1-27-23(31)29(14-11-18-7-3-2-4-8-18)22(30)24(27)12-15-28(16-13-24)17-21-25-19-9-5-6-10-20(19)26-21/h2-10H,11-17H2,1H3,(H,25,26)
• InChIKey: VXHHQBHMBBGQMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5742273
• LogD (pH = 7.4): 2.1042247
• Log P: 2.349117
• 摩尔折射率: 118.5481 cm^3
• 极化性: 46.984653 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.77
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5