2-(2-aminopyridine-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 506304
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c20-16-12-14(2-7-21-16)17(24)22-9-6-19(13-22)5-1-8-23(18(19)25)15-3-10-26-11-4-15/h2,7,12,15H,1,3-6,8-11,13H2,(H2,20,21)
• InChIKey: GTJGAJWZVOXCOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyridine-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-aminopyridine-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-aminoisonicotinoyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38900048
• LogD (pH = 7.4): -0.2695826
• Log P: -0.26780748
• 摩尔折射率: 98.8752 cm^3
• 极化性: 37.100452 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 2