9-[5-(piperidine-1-carbonyl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 512342
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(c1cnc(N2CCC3(C(=O)NCCN3)CC2)cc1)N1CCCCC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)c1ccc(cn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c25-17(24-10-2-1-3-11-24)15-4-5-16(21-14-15)23-12-6-19(7-13-23)18(26)20-8-9-22-19/h4-5,14,22H,1-3,6-13H2,(H,20,26)
• InChIKey: LVGRNBYJUPITTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(piperidine-1-carbonyl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[5-(piperidine-1-carbonyl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[5-(piperidin-1-ylcarbonyl)pyridin-2-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.725683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5299107
• LogD (pH = 7.4): 0.008224606
• Log P: 0.20153049
• 摩尔折射率: 100.6877 cm^3
• 极化性: 37.910294 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.42
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 2