N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 735442
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n1c(n(nc1C)CCNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCn1nc(nc1C)C)CCN(CC2)C
• InChI: InChI=1S/C19H34N6O/c1-5-9-24-14-19(6-10-23(4)11-7-19)13-17(24)18(26)20-8-12-25-16(3)21-15(2)22-25/h17H,5-14H2,1-4H3,(H,20,26)
• InChIKey: JZYCZKMNXBXPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.471468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8064513
• LogD (pH = 7.4): -3.0354767
• Log P: 0.80826646
• 摩尔折射率: 115.9767 cm^3
• 极化性: 40.208267 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6