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

• ChemBase编号: 736507
• 分子式: C20H38N4O3
• 平均质量: 382.54072
• 单一同位素质量: 382.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCC(C)C)CCN(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCN(C)C)C
• InChI: InChI=1S/C20H38N4O3/c1-16(2)7-10-24-19(26)23(14-13-21(4)5)18(25)20(24)8-11-22(12-9-20)17(3)15-27-6/h16-17H,7-15H2,1-6H3
• InChIKey: DYBWVYPWHIRIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(1-methoxypropan-2-yl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2-methoxy-1-methylethyl)-1-(3-methylbutyl)-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): -4.7616363
• LogD (pH = 7.4): -1.3579197
• Log P: 1.251247
• 摩尔折射率: 108.234 cm^3
• 极化性: 42.276962 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: 1.98
• LOG S: -1.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6