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

• ChemBase编号: 514659
• 分子式: C25H38N4O4
• 平均质量: 458.59362
• 单一同位素质量: 458.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCOCC1)CCN(C)C
• InChI: InChI=1S/C25H38N4O4/c1-26(2)16-17-28-23(30)25(11-14-27(15-12-25)21-9-18-33-19-10-21)29(24(28)31)13-8-20-4-6-22(32-3)7-5-20/h4-7,21H,8-19H2,1-3H3
• InChIKey: PVODEJLOOHIXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.1840725
• LogD (pH = 7.4): -2.1296318
• Log P: 1.0873786
• 摩尔折射率: 128.6558 cm^3
• 极化性: 49.977325 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.27
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6