1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 335318
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)Cc2c3c(oc2)ccc(c3)CC)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-17-5-6-20-19(13-17)18(15-27-20)14-21(26)25-12-11-24(3)22(16-25)7-9-23(2)10-8-22/h5-6,13,15H,4,7-12,14,16H2,1-3H3
• InChIKey: MKSULDXHEVAKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(5-ethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-(5-ethyl-1-benzofuran-3-yl)ethanone
• 别名: 4-[(5-ethyl-1-benzofuran-3-yl)acetyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7516403
• LogD (pH = 7.4): 0.5484129
• Log P: 2.1662116
• 摩尔折射率: 108.8553 cm^3
• 极化性: 43.228382 Å^3
• 极化表面积: 39.93 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: 3.72
• LOG S: -5.07
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3