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

• ChemBase编号: 849352
• 分子式: C31H34N4O3
• 平均质量: 510.62666
• 单一同位素质量: 510.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H34N4O3/c1-32-20-25(27-12-5-6-13-28(27)32)21-33-16-14-31(15-17-33)29(36)34(30(37)35(31)18-19-38-2)22-24-10-7-9-23-8-3-4-11-26(23)24/h3-13,20H,14-19,21-22H2,1-2H3
• InChIKey: QSUZCHSEEAJGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methylindol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-indol-3-yl)methyl]-3-(1-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): 0.6692855
• LogD (pH = 7.4): 2.146994
• Log P: 3.9659705
• 摩尔折射率: 149.0325 cm^3
• 极化性: 59.706936 Å^3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.94
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 6