N-butyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 700161
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c1-2-3-11-22-19(26)23-12-5-8-20(15-23)9-7-18(25)24(16-20)14-17-6-4-10-21-13-17/h4,6,10,13H,2-3,5,7-9,11-12,14-16H2,1H3,(H,22,26)
• InChIKey: NWDAZSPBYPFBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-butyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-butyl-9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.246936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1060694
• LogD (pH = 7.4): 1.1773351
• Log P: 1.1783448
• 摩尔折射率: 101.1701 cm^3
• 极化性: 39.149406 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.88
• LOG S: -2.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5