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

• ChemBase编号: 509677
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccccc1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CCc1ccccc1)C
• InChI: InChI=1S/C29H37N5O2/c1-31(2)16-8-17-33-27(35)29(34(28(33)36)18-13-23-9-4-3-5-10-23)14-19-32(20-15-29)22-25-21-24-11-6-7-12-26(24)30-25/h3-7,9-12,21,30H,8,13-20,22H2,1-2H3
• InChIKey: PQOMMTIWFAFEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-8-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0442061
• LogD (pH = 7.4): 0.15056
• Log P: 3.0870597
• 摩尔折射率: 144.1591 cm^3
• 极化性: 56.787598 Å^3
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.0
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 8