3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 639308
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)CCCn1c(ncc1)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCNCC2)CCCn1ccnc1C)C
• InChI: InChI=1S/C19H31N5O2/c1-15(2)5-13-24-18(26)23(12-4-11-22-14-10-21-16(22)3)17(25)19(24)6-8-20-9-7-19/h10,14-15,20H,4-9,11-13H2,1-3H3
• InChIKey: GZVDDPFUEIEDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-[3-(2-methylimidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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: 1
• LogD (pH = 5.5): -3.6622875
• LogD (pH = 7.4): -2.1966577
• Log P: 0.5699065
• 摩尔折射率: 100.7045 cm^3
• 极化性: 39.028675 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.9
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7