2-ethyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 524687
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CN(Cc2ccncc2)C)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-3-23-15-20(9-5-18(23)25)8-4-12-24(16-20)19(26)14-22(2)13-17-6-10-21-11-7-17/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3
• InChIKey: JPSDBWOZTYPHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1588749
• LogD (pH = 7.4): 0.10365976
• Log P: 0.21262173
• 摩尔折射率: 101.9007 cm^3
• 极化性: 39.536503 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.51
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5