2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 825804
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12(C(=O)N(CCC2)CCC)CN(CC(=O)NCc2ncccc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-2-10-23-11-5-7-19(18(23)25)8-12-22(15-19)14-17(24)21-13-16-6-3-4-9-20-16/h3-4,6,9H,2,5,7-8,10-15H2,1H3,(H,21,24)
• InChIKey: STHYOHWRPNZCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.727249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0500424
• LogD (pH = 7.4): -0.26855007
• Log P: 0.5043982
• 摩尔折射率: 96.6106 cm^3
• 极化性: 37.69757 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6