2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 852243
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2nc[nH]c2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1nc[nH]c1
• InChI: InChI=1S/C18H25N5O2/c1-13-16(14(2)25-21-13)10-23-11-18(7-17(23)24)3-5-22(6-4-18)9-15-8-19-12-20-15/h8,12H,3-7,9-11H2,1-2H3,(H,19,20)
• InChIKey: IZMUWOYOJGMRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1732912
• LogD (pH = 7.4): -0.6596845
• Log P: -0.26243088
• 摩尔折射率: 95.3902 cm^3
• 极化性: 35.959724 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.82
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4