9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 623334
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(oc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)Cc2coc(n2)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-15-20-16(13-25-15)11-22-9-6-19(7-10-22)5-3-18(24)23(14-19)17-4-8-21(2)12-17/h13,17H,3-12,14H2,1-2H3
• InChIKey: HGDDLXZNVFZYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-(1-methylpyrrolidin-3-yl)-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): -4.6216407
• LogD (pH = 7.4): -1.252039
• Log P: -0.08753968
• 摩尔折射率: 96.9764 cm^3
• 极化性: 37.773914 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.13
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3