1-benzyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 834861
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(n(c3c2cccc3)CC)cc1)Cc1ccccc1)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)C
• InChI: InChI=1S/C30H32N4O2/c1-3-33-26-12-8-7-11-24(26)25-19-23(13-14-27(25)33)20-32-17-15-30(16-18-32)28(35)31(2)29(36)34(30)21-22-9-5-4-6-10-22/h4-14,19H,3,15-18,20-21H2,1-2H3
• InChIKey: VGBIFJLMXHYIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(9-ethylcarbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[(9-ethyl-9H-carbazol-3-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1881348
• LogD (pH = 7.4): 2.7719202
• Log P: 4.399155
• 摩尔折射率: 142.6151 cm^3
• 极化性: 57.199913 Å^3
• 极化表面积: 48.79 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: 0
• Log P: 4.96
• LOG S: -6.11
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4