3-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 356639
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)c(nc[nH]1)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C16H25N5O3/c1-12-13(18-11-17-12)14(22)20-6-4-16(5-7-20)10-21(15(23)24-16)9-8-19(2)3/h11H,4-10H2,1-3H3,(H,17,18)
• InChIKey: CJWOYLSVYAKYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(5-methyl-3H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.925246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.135257
• LogD (pH = 7.4): -2.2501197
• Log P: -1.1519806
• 摩尔折射率: 89.6392 cm^3
• 极化性: 34.043724 Å^3
• 极化表面积: 81.77 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: -0.15
• LOG S: -2.83
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4