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

• ChemBase编号: 742793
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H27N5O3/c1-27-23(31)29(15-17-7-9-18(32-2)10-8-17)22(30)24(27)11-13-28(14-12-24)16-21-25-19-5-3-4-6-20(19)26-21/h3-10H,11-16H2,1-2H3,(H,25,26)
• InChIKey: RQOQZKKHFONVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-benzimidazol-2-ylmethyl)-3-(4-methoxybenzyl)-1-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12789494
• LogD (pH = 7.4): 1.6578922
• Log P: 1.9027846
• 摩尔折射率: 120.2563 cm^3
• 极化性: 47.651413 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 1.94
• LOG S: -4.07
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4