8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 524314
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1nc(cc1C)C)CCC2)C
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C)C
• InChI: InChI=1S/C18H28N4O3/c1-14-12-15(2)22(19-14)10-4-6-16(23)21-9-5-7-18(8-11-21)13-20(3)17(24)25-18/h12H,4-11,13H2,1-3H3
• InChIKey: KMCPYFIDCHMHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5156403
• LogD (pH = 7.4): 0.51866347
• Log P: 0.51870215
• 摩尔折射率: 105.7683 cm^3
• 极化性: 36.294487 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4