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

• ChemBase编号: 705735
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)C)C
• InChI: InChI=1S/C21H31N3O3/c1-5-16(2)23-14-11-21(12-15-23)19(25)22(3)20(26)24(21)13-10-17-6-8-18(27-4)9-7-17/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: YPSYIYVPDYCLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-1-[2-(4-methoxyphenyl)ethyl]-3-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): -0.96638507
• LogD (pH = 7.4): 0.3623513
• Log P: 2.4034534
• 摩尔折射率: 105.8526 cm^3
• 极化性: 41.114098 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.44
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4