3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 399483
• 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(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CCN(C)C
• InChI: InChI=1S/C29H37N5O3/c1-31(2)18-19-33-27(35)29(34(28(33)36)15-12-22-8-10-25(37-3)11-9-22)13-16-32(17-14-29)21-24-20-23-6-4-5-7-26(23)30-24/h4-11,20,30H,12-19,21H2,1-3H3
• InChIKey: CFMJEEIJSKPHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(1H-indol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8321495
• LogD (pH = 7.4): 0.6779614
• Log P: 2.8694286
• 摩尔折射率: 145.7569 cm^3
• 极化性: 57.443478 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.4
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7