9-(6-oxo-1-propylpiperidine-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 614520
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C(=O)(C1CN(C(=O)CC1)CCC)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H28N4O3/c1-2-9-21-12-13(3-4-14(21)22)15(23)20-10-5-17(6-11-20)16(24)18-7-8-19-17/h13,19H,2-12H2,1H3,(H,18,24)
• InChIKey: LPNWMQDJIAYDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-oxo-1-propylpiperidine-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(6-oxo-1-propylpiperidine-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(6-oxo-1-propylpiperidin-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.098636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1097946
• LogD (pH = 7.4): -1.6284246
• Log P: -1.4178755
• 摩尔折射率: 89.7604 cm^3
• 极化性: 35.050644 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.9
• LOG S: -2.19
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3