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

• ChemBase编号: 543508
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)Cn2nnnc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C)Cn1cnnn1
• InChI: InChI=1S/C17H23N7O3/c1-12-14(13(2)27-19-12)8-23-10-17(7-15(23)25)3-5-22(6-4-17)16(26)9-24-11-18-20-21-24/h11H,3-10H2,1-2H3
• InChIKey: IGQWTTRHAKCTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(1H-tetrazol-1-ylacetyl)-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): -1.6690136
• LogD (pH = 7.4): -1.6689713
• Log P: -1.6689708
• 摩尔折射率: 109.5917 cm^3
• 极化性: 35.872406 Å^3
• 极化表面积: 110.25 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: 7
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.77
• 极化表面积: 110.25 Å^2
• 可自由旋转的化学键: 4