9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682979
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C21H29N5O2/c1-15-10-23-18(11-22-15)12-26-14-21(5-4-20(26)27)6-8-25(9-7-21)13-19-16(2)24-28-17(19)3/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: ZVTSIMAMUBLEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8737543
• LogD (pH = 7.4): -1.1214604
• Log P: -0.00336686
• 摩尔折射率: 107.3141 cm^3
• 极化性: 40.946354 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.6
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4