4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 566156
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)C)c(C2CC2)ocn1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H26N4O3/c1-20-8-7-18(6-5-14(20)23)11-22(10-9-21(18)2)17(24)15-16(13-3-4-13)25-12-19-15/h12-13H,3-11H2,1-2H3
• InChIKey: BNSLVOARMSHZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2844734
• LogD (pH = 7.4): -0.7027779
• Log P: -0.41453248
• 摩尔折射率: 93.2712 cm^3
• 极化性: 35.46095 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 2