1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 673153
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CC(C)C
• InChI: InChI=1S/C29H37N5O3/c1-21(2)19-33-27(35)29(34(28(33)36)16-13-22-9-11-23(37-4)12-10-22)14-17-32(18-15-29)20-26-30-24-7-5-6-8-25(24)31(26)3/h5-12,21H,13-20H2,1-4H3
• InChIKey: LJCONARMGSMSEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7162819
• LogD (pH = 7.4): 3.3312345
• Log P: 3.659425
• 摩尔折射率: 143.6522 cm^3
• 极化性: 56.78551 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.99
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6