2-[methyl(pyridin-3-ylmethyl)amino]-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 393076
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC2(OCCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCCO2)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O2/c1-19(13-15-4-2-8-18-12-15)14-16(21)20-9-6-17(7-10-20)5-3-11-22-17/h2,4,8,12H,3,5-7,9-11,13-14H2,1H3
• InChIKey: GDUXOEWCRQNLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: N-methyl-2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1513968
• LogD (pH = 7.4): 0.021107811
• Log P: 0.10611526
• 摩尔折射率: 86.0501 cm^3
• 极化性: 33.494358 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4