2-(cyclopropylmethyl)-9-(1H-1,2,4-triazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 407036
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)ncn[nH]1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C16H23N5O2/c22-13-3-4-16(10-21(13)9-12-1-2-12)5-7-20(8-6-16)15(23)14-17-11-18-19-14/h11-12H,1-10H2,(H,17,18,19)
• InChIKey: CEWPPOPBENWMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(1H-1,2,4-triazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(1H-1,2,4-triazol-5-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 6.16563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15106428
• LogD (pH = 7.4): -1.1753048
• Log P: -0.06843191
• 摩尔折射率: 86.3726 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: -0.47
• LOG S: -2.42
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3