8-(1H-1,3-benzodiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 685468
• 分子式: C28H33N5O2
• 平均质量: 471.59392
• 单一同位素质量: 471.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c([nH]1)cccc3)CC2)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c([nH]1)cccc2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C28H33N5O2/c1-19(2)17-32-27(35)33(22-15-20-7-3-4-8-21(20)16-22)26(34)28(32)11-13-31(14-12-28)18-25-29-23-9-5-6-10-24(23)30-25/h3-10,19,22H,11-18H2,1-2H3,(H,29,30)
• InChIKey: WANRARSDWKQJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-1,3-benzodiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-benzimidazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.480454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9529712
• LogD (pH = 7.4): 3.4633613
• Log P: 3.6930757
• 摩尔折射率: 135.2721 cm^3
• 极化性: 53.62442 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: 3.6
• LOG S: -5.87
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4