1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 768778
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)OCCCC2O)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O3/c1-20(13-15-4-8-19-9-5-15)14-17(23)21-10-6-18(7-11-21)16(22)3-2-12-24-18/h4-5,8-9,16,22H,2-3,6-7,10-14H2,1H3
• InChIKey: TUSCNUBGMVJWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 9-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.895729
• LogD (pH = 7.4): -0.63318473
• Log P: -0.5242197
• 摩尔折射率: 92.0126 cm^3
• 极化性: 35.96473 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.75
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4