2-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 609460
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CN(Cc2cnccc2)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CCCNC2=O)Cc1cccnc1
• InChI: InChI=1S/C17H24N4O2/c1-20(11-14-4-2-7-18-10-14)12-15(22)21-9-6-17(13-21)5-3-8-19-16(17)23/h2,4,7,10H,3,5-6,8-9,11-13H2,1H3,(H,19,23)
• InChIKey: YVSKFWDEWATLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[N-methyl-N-(3-pyridinylmethyl)glycyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.270619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7138954
• LogD (pH = 7.4): -0.54140764
• Log P: -0.45640403
• 摩尔折射率: 87.8602 cm^3
• 极化性: 34.01876 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -0.94
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4