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

• ChemBase编号: 565287
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(C)C(=O)N(C3=O)Cc2ccc3c(c2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C28H29N5O2/c1-30-24-10-6-5-9-23(24)29-25(30)19-32-15-13-28(14-16-32)26(34)33(27(35)31(28)2)18-20-11-12-21-7-3-4-8-22(21)17-20/h3-12,17H,13-16,18-19H2,1-2H3
• InChIKey: QNWRXFMXTMJUGS-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-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-naphthylmethyl)-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): 1.2981769
• LogD (pH = 7.4): 2.9272704
• Log P: 3.2736087
• 摩尔折射率: 135.14 cm^3
• 极化性: 54.441906 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.16
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4