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

• ChemBase编号: 391546
• 分子式: C24H36N4O3S
• 平均质量: 460.63264
• 单一同位素质量: 460.25081203
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CCN(C)C
• InChI: InChI=1S/C24H36N4O3S/c1-25(2)15-16-27-22(29)24(10-13-26(14-11-24)20-9-17-32-18-20)28(23(27)30)12-8-19-4-6-21(31-3)7-5-19/h4-7,20H,8-18H2,1-3H3
• InChIKey: NFOXRBXDMNRURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(thiolan-3-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-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(tetrahydro-3-thienyl)-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): -4.3604865
• LogD (pH = 7.4): -1.048589
• Log P: 1.7629856
• 摩尔折射率: 129.922 cm^3
• 极化性: 50.50014 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.34
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6