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

• ChemBase编号: 359409
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(C)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CCC(C)C)CCN(C)C
• InChI: InChI=1S/C25H40N4O3/c1-20(2)10-14-27-16-12-25(13-17-27)23(30)28(19-18-26(3)4)24(31)29(25)15-11-21-6-8-22(32-5)9-7-21/h6-9,20H,10-19H2,1-5H3
• InChIKey: XNVVQPGNAJBDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(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): -3.563559
• LogD (pH = 7.4): -0.6055253
• Log P: 2.7371106
• 摩尔折射率: 128.6025 cm^3
• 极化性: 50.005486 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.42
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7