3-ethyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 568238
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN(Cc1ccncc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C18H26N4O3/c1-3-21-14-18(25-17(21)24)6-10-22(11-7-18)16(23)13-20(2)12-15-4-8-19-9-5-15/h4-5,8-9H,3,6-7,10-14H2,1-2H3
• InChIKey: NQPZXZUBNBUHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5741029
• LogD (pH = 7.4): -0.31155866
• Log P: -0.2025937
• 摩尔折射率: 94.1591 cm^3
• 极化性: 36.567024 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.35
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5