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

• ChemBase编号: 384932
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CCN(C)C
• InChI: InChI=1S/C24H38N4O3/c1-19(2)18-26-14-11-24(12-15-26)22(29)27(17-16-25(3)4)23(30)28(24)13-10-20-6-8-21(31-5)9-7-20/h6-9,19H,10-18H2,1-5H3
• InChIKey: VVFDEWMHNIGWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-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): -3.9100227
• LogD (pH = 7.4): -0.8825626
• Log P: 2.3704958
• 摩尔折射率: 123.9245 cm^3
• 极化性: 48.164005 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.15
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6