7-(cyclobutylmethyl)-2-(1H-1,2,4-triazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442732
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2ncn[nH]2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)c1[nH]ncn1
• InChI: InChI=1S/C16H23N5O2/c22-14(13-17-11-18-19-13)21-8-6-16(10-21)5-2-7-20(15(16)23)9-12-3-1-4-12/h11-12H,1-10H2,(H,17,18,19)
• InChIKey: OAGMTMIADIDSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(1H-1,2,4-triazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(2H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(1H-1,2,4-triazol-5-ylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 6.164677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3607049
• LogD (pH = 7.4): -0.6639889
• Log P: 0.44350246
• 摩尔折射率: 86.4244 cm^3
• 极化性: 32.128723 Å^3
• 极化表面积: 82.19 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: -0.03
• LOG S: -2.8
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3