1-[2-(4-methoxyphenyl)ethyl]-8-(3-methylbut-2-en-1-yl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 314768
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC=C(C)C)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)CC=C(C)C)C(C)C
• InChI: InChI=1S/C24H35N3O3/c1-18(2)10-14-25-16-12-24(13-17-25)22(28)27(19(3)4)23(29)26(24)15-11-20-6-8-21(30-5)9-7-20/h6-10,19H,11-17H2,1-5H3
• InChIKey: SXFYKFVDLFXCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-8-(3-methylbut-2-en-1-yl)-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-(3-methylbut-2-en-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-8-(3-methyl-2-buten-1-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化性: 46.395473 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22585173
• LogD (pH = 7.4): 1.934933
• Log P: 3.242177
• 摩尔折射率: 120.4468 cm^3

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.01