2-(cyclopropylmethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 498698
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H28N4O/c1-14-10-19-16(20-14)12-21-8-6-18(7-9-21)5-4-17(23)22(13-18)11-15-2-3-15/h10,15H,2-9,11-13H2,1H3,(H,19,20)
• InChIKey: KBZZVIHVNNZMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.117613
• LogD (pH = 7.4): 0.4035272
• Log P: 0.6658298
• 摩尔折射率: 90.5781 cm^3
• 极化性: 35.236416 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4