2-(cyclopropylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 412669
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)ncn[nH]1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C16H23N5O2/c22-13-4-6-16(10-21(13)8-12-2-3-12)5-1-7-20(9-16)15(23)14-17-11-18-19-14/h11-12H,1-10H2,(H,17,18,19)
• InChIKey: QWSBJRMYYYTUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2H-1,2,4-triazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(1H-1,2,4-triazol-5-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 6.1651063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004752944
• LogD (pH = 7.4): -1.0197371
• Log P: 0.08747555
• 摩尔折射率: 86.2186 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: -0.34
• LOG S: -2.53
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3