3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 454898
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CCC(=O)Nc2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N4O2/c26-19(23-18-6-2-10-22-14-18)7-12-24-13-9-21(16-24)8-3-11-25(20(21)27)15-17-4-1-5-17/h2,6,10,14,17H,1,3-5,7-9,11-13,15-16H2,(H,23,26)
• InChIKey: SDOXPFYJWRODRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-N-(pyridin-3-yl)propanamide
• 别名: 3-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1508708
• LogD (pH = 7.4): -1.0349473
• Log P: 1.2988499
• 摩尔折射率: 106.0484 cm^3
• 极化性: 40.643383 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: 2.2
• LOG S: -3.78
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6