8-[(3E)-hex-3-enoyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 750892
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C/C=C/CC)CCC2)Cc1cnccc1
• Canonical SMILES: CC/C=C/CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-2-3-4-8-19(25)23-13-6-10-21(16-23)11-9-20(26)24(17-21)15-18-7-5-12-22-14-18/h3-5,7,12,14H,2,6,8-11,13,15-17H2,1H3/b4-3+
• InChIKey: ALWIPXQKMYRJAX-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3E)-hex-3-enoyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3E)-hex-3-enoyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3E)-3-hexenoyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5643605
• LogD (pH = 7.4): 1.6356258
• Log P: 1.6366354
• 摩尔折射率: 103.2696 cm^3
• 极化性: 39.608067 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5