2-[3-(dimethylamino)propyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 397547
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O)C
• InChI: InChI=1S/C19H32N4O2/c1-16-13-17(25-20-16)14-22-11-7-19(8-12-22)6-5-18(24)23(15-19)10-4-9-21(2)3/h13H,4-12,14-15H2,1-3H3
• InChIKey: AMTXYPWAYICBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.611023
• LogD (pH = 7.4): -2.4065826
• Log P: 0.2937069
• 摩尔折射率: 100.5583 cm^3
• 极化性: 38.49958 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.29
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6