9-(1-ethylpiperidine-2-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 837297
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1N(CC)CCCC1)CC2)Cc1ncccc1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H34N4O2/c1-2-25-14-6-4-8-20(25)22(29)26-15-11-23(12-16-26)10-9-21(28)27(18-23)17-19-7-3-5-13-24-19/h3,5,7,13,20H,2,4,6,8-12,14-18H2,1H3
• InChIKey: VSSHIAFCGUCHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethylpiperidine-2-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethylpiperidine-2-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethylpiperidin-2-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-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): -1.484575
• LogD (pH = 7.4): 0.30669925
• Log P: 1.2005086
• 摩尔折射率: 113.4198 cm^3
• 极化性: 44.332527 Å^3
• 极化表面积: 56.75 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: 1.29
• LOG S: -1.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4