9-(dimethyl-1,3-oxazole-5-carbonyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822478
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)c(nc(o1)C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2oc(nc2C)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O3/c1-15-18(27-16(2)21-15)19(26)23-12-8-20(9-13-23)7-6-17(25)24(14-20)11-5-10-22(3)4/h5-14H2,1-4H3
• InChIKey: ITMQKVUZZTXSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,3-oxazole-5-carbonyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-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): -3.9730103
• LogD (pH = 7.4): -2.5415678
• Log P: -0.64928675
• 摩尔折射率: 104.5955 cm^3
• 极化性: 39.77174 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.44
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5