8-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 783092
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC(C)(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2,3)12-19(26)23-11-5-8-21(15-23)9-7-18(25)24(16-21)14-17-6-4-10-22-13-17/h4,6,10,13H,5,7-9,11-12,14-16H2,1-3H3
• InChIKey: QZHPIVHWNUUDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,3-dimethylbutanoyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6242104
• LogD (pH = 7.4): 1.6954764
• Log P: 1.696486
• 摩尔折射率: 101.9747 cm^3
• 极化性: 39.849705 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4