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

• ChemBase编号: 414892
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(CN2C(=O)CC3(C2)CCN(CC3)CCCn2nnnc2)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C18H27N7O2/c1-14-16(15(2)27-20-14)11-24-12-18(10-17(24)26)4-8-23(9-5-18)6-3-7-25-13-19-21-22-25/h13H,3-12H2,1-2H3
• InChIKey: UZJAZORMNIEYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9956586
• LogD (pH = 7.4): -2.5029604
• Log P: -0.70875937
• 摩尔折射率: 114.776 cm^3
• 极化性: 37.86247 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6