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

• ChemBase编号: 758437
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Cn1cc(c2c1cccc2)CN1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O2/c1-30-19-24(25-9-5-6-10-26(25)30)20-32-15-13-29(14-16-32)27(34)33(28(35)31(29)2)18-21-11-12-22-7-3-4-8-23(22)17-21/h3-12,17,19H,13-16,18,20H2,1-2H3
• InChIKey: BVJRMENTUGXLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methylindol-3-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1H-indol-3-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7014747
• LogD (pH = 7.4): 2.1548948
• Log P: 4.012946
• 摩尔折射率: 137.989 cm^3
• 极化性: 55.356716 Å^3
• 极化表面积: 48.79 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.92
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 4