7-(cyclopropylmethyl)-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 826791
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nccn1C(C)C)CC1CC1
• InChI: InChI=1S/C19H30N4O/c1-15(2)23-11-8-20-17(23)13-21-10-7-19(14-21)6-3-9-22(18(19)24)12-16-4-5-16/h8,11,15-16H,3-7,9-10,12-14H2,1-2H3
• InChIKey: QWVQLDZAWFVDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(1-isopropylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8743631
• LogD (pH = 7.4): 0.8131221
• Log P: 1.5988843
• 摩尔折射率: 95.5015 cm^3
• 极化性: 37.07217 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5