8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 630281
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(onc1C)C)CN1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C21H29N5O2/c1-15-9-23-18(10-22-15)11-26-14-21(7-5-20(26)27)6-4-8-25(13-21)12-19-16(2)24-28-17(19)3/h9-10H,4-8,11-14H2,1-3H3
• InChIKey: MHJUCGJUQGTWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-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): -2.58167
• LogD (pH = 7.4): -0.81099606
• Log P: 0.1525406
• 摩尔折射率: 107.1601 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: 0.47
• LOG S: -2.4
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4