7-(cyclopropylmethyl)-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 854107
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O/c1-13-9-18-15(19-13)16(22)21-8-6-17(12-21)5-2-7-20(11-17)10-14-3-4-14/h9,14H,2-8,10-12H2,1H3,(H,18,19)
• InChIKey: CGCGQEOUTPLCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.251701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4099092
• LogD (pH = 7.4): -1.1679593
• Log P: 0.8282721
• 摩尔折射率: 86.6769 cm^3
• 极化性: 33.19316 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3