1,9-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 788061
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: C12(N(CCN(CC(=O)N3CCCCC3)C1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H32N4O2/c1-19-11-8-18(7-6-16(19)23)15-21(13-12-20(18)2)14-17(24)22-9-4-3-5-10-22/h3-15H2,1-2H3
• InChIKey: NUSWMTUFMXSVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[2-oxo-2-(1-piperidinyl)ethyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.30513
• LogD (pH = 7.4): -1.5446374
• Log P: -0.47791466
• 摩尔折射率: 95.4912 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 0.74
• LOG S: -2.29
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2