2-cyclopentyl-1-[9-(morpholin-4-yl)-3-azaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 759713
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: N1(C(=O)CC2CCCC2)CCC2(CC1)CCC(N1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(CC2)N1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C21H36N2O2/c24-20(17-18-3-1-2-4-18)23-11-9-21(10-12-23)7-5-19(6-8-21)22-13-15-25-16-14-22/h18-19H,1-17H2
• InChIKey: HURQWFUSXDLFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[9-(morpholin-4-yl)-3-azaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[9-(morpholin-4-yl)-3-azaspiro[5.5]undecan-3-yl]ethanone
• 别名: 3-(cyclopentylacetyl)-9-morpholin-4-yl-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15835075
• LogD (pH = 7.4): 1.9282334
• Log P: 2.6855388
• 摩尔折射率: 101.0729 cm^3
• 极化性: 39.91824 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3