8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 619833
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-4-5-14(23(13)3)17-21-20-16(27-17)11-24-8-6-19(7-9-24)10-15(18(25)26)22(2)12-19/h4-5,15H,6-12H2,1-3H3,(H,25,26)
• InChIKey: QNHIBRLWOJMSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.8580568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.258948
• LogD (pH = 7.4): -2.6070254
• Log P: -2.263563
• 摩尔折射率: 113.4031 cm^3
• 极化性: 39.332664 Å^3
• 极化表面积: 87.63 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: 1
• Log P: -0.25
• LOG S: -3.78
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4