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

• ChemBase编号: 612922
• 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)Cc1cc(OC)ccc1)CCC(C)C)CCN(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCN(C)C
• InChI: InChI=1S/C24H38N4O3/c1-19(2)9-12-28-23(30)27(16-15-25(3)4)22(29)24(28)10-13-26(14-11-24)18-20-7-6-8-21(17-20)31-5/h6-8,17,19H,9-16,18H2,1-5H3
• InChIKey: BBZYJSUNODQDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-methoxybenzyl)-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): -3.3010082
• LogD (pH = 7.4): 0.20134094
• Log P: 2.4484494
• 摩尔折射率: 123.8475 cm^3
• 极化性: 48.16205 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: 3.34
• LOG S: -2.2
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6