8-(1H-imidazol-2-ylmethyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 496146
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C18H31N5O2/c1-15(2)12-21(3)10-11-23-14-18(25-17(23)24)4-8-22(9-5-18)13-16-19-6-7-20-16/h6-7,15H,4-5,8-14H2,1-3H3,(H,19,20)
• InChIKey: NLLIQYIVIJYNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-2-ylmethyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1H-imidazol-2-ylmethyl)-3-{2-[methyl(2-methylpropyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1H-imidazol-2-ylmethyl)-3-{2-[isobutyl(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.618671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7255254
• LogD (pH = 7.4): -1.1789321
• Log P: 0.7575221
• 摩尔折射率: 97.9123 cm^3
• 极化性: 38.26658 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.17
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7