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

• ChemBase编号: 406822
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CC)C)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C25H39N3O3/c1-6-20(4)17-26-14-11-25(12-15-26)23(29)27(24(30)28(25)13-10-19(2)3)18-21-8-7-9-22(16-21)31-5/h7-9,16,19-20H,6,10-15,17-18H2,1-5H3
• InChIKey: OYPRTBGIGBOWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-8-(2-methylbutyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-8-(2-methylbutyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-8-(2-methylbutyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6925339
• LogD (pH = 7.4): 1.820255
• Log P: 4.1186767
• 摩尔折射率: 124.1736 cm^3
• 极化性: 48.476357 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6