7-methyl-6-oxo-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 843778
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(Cn3ncnc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C19H24N6O2/c1-23-8-3-6-19(17(23)26)7-9-24(12-19)18(27)22-16-5-2-4-15(10-16)11-25-14-20-13-21-25/h2,4-5,10,13-14H,3,6-9,11-12H2,1H3,(H,22,27)
• InChIKey: MPIOIHZPRGFUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-oxo-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-methyl-6-oxo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-methyl-6-oxo-N-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7422626
• LogD (pH = 7.4): 0.74248207
• Log P: 0.74248534
• 摩尔折射率: 114.6941 cm^3
• 极化性: 38.139744 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.08
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3