1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(2-ethylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 528280
• 分子式: C20H38N4O
• 平均质量: 350.54192
• 单一同位素质量: 350.30456186
• SMILES: C12(N(CCCN(C(=O)CN3C(CC)CCCC3)C1)C)CCN(CC2)C
• Canonical SMILES: CCC1CCCCN1CC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C20H38N4O/c1-4-18-8-5-6-12-23(18)16-19(25)24-13-7-11-22(3)20(17-24)9-14-21(2)15-10-20/h18H,4-17H2,1-3H3
• InChIKey: YQCRZGMOEDUCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(2-ethylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(2-ethylpiperidin-1-yl)ethanone
• 别名: 11-[(2-ethylpiperidin-1-yl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.0758295
• LogD (pH = 7.4): -1.7681284
• Log P: 0.95568
• 摩尔折射率: 105.0293 cm^3
• 极化性: 41.17377 Å^3
• 极化表面积: 30.03 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: 0
• Log P: 3.23
• LOG S: -4.51
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3