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

• ChemBase编号: 601329
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CCN(C)C
• InChI: InChI=1S/C30H39N5O3/c1-31(2)19-20-34-28(36)30(35(29(34)37)16-13-23-9-11-25(38-4)12-10-23)14-17-33(18-15-30)22-24-21-32(3)27-8-6-5-7-26(24)27/h5-12,21H,13-20,22H2,1-4H3
• InChIKey: RJUUIRGRSAKNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-indol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methylindol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(1-methyl-1H-indol-3-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): -3.0173862
• LogD (pH = 7.4): 0.20753895
• Log P: 3.1731038
• 摩尔折射率: 150.7761 cm^3
• 极化性: 59.205364 Å^3
• 极化表面积: 61.26 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: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.13
• 极化表面积: 61.26 Å^2
• 可自由旋转的化学键: 7