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

• ChemBase编号: 750473
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)C
• InChI: InChI=1S/C20H29N3O3/c1-5-15(2)22-12-10-20(11-13-22)18(24)23(19(25)21(20)3)14-16-6-8-17(26-4)9-7-16/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: HYGRLGZSFMLXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-(4-methoxybenzyl)-1-methyl-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): -1.2733955
• LogD (pH = 7.4): 0.0022398932
• Log P: 2.114792
• 摩尔折射率: 101.0976 cm^3
• 极化性: 39.27211 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.49
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3