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

• ChemBase编号: 720898
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-21-17-13-15(3-8-22-17)18(25)23-10-7-20(14-23)6-2-9-24(19(20)26)16-4-11-27-12-5-16/h3,8,13,16H,2,4-7,9-12,14H2,1H3,(H,21,22)
• InChIKey: OHEAXTFLQUNILI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0550149
• LogD (pH = 7.4): 0.032646894
• Log P: 0.03389661
• 摩尔折射率: 104.3686 cm^3
• 极化性: 38.9341 Å^3

Provided by Chembridge

• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.31