7-(oxan-4-yl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 476467
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1ccccc1=O
• InChI: InChI=1S/C20H27N3O4/c24-17-4-1-2-9-21(17)14-18(25)22-11-8-20(15-22)7-3-10-23(19(20)26)16-5-12-27-13-6-16/h1-2,4,9,16H,3,5-8,10-15H2
• InChIKey: DLFYWXSHNSLEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-oxopyridin-1(2H)-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.2846
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.727976
• LogD (pH = 7.4): -0.7279741
• Log P: -0.72797406
• 摩尔折射率: 101.7306 cm^3
• 极化性: 38.533665 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3