3-methyl-8-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 615022
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)Cn1nccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H22N4O4/c1-20-13-18(26-17(20)24)6-2-9-21(11-7-18)16(23)15-5-4-14(25-15)12-22-10-3-8-19-22/h3-5,8,10H,2,6-7,9,11-13H2,1H3
• InChIKey: CUMQPLMTYZSMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-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): 0.5462991
• LogD (pH = 7.4): 0.54641575
• Log P: 0.54641724
• 摩尔折射率: 104.6253 cm^3
• 极化性: 35.315983 Å^3
• 极化表面积: 80.81 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: 0.31
• LOG S: -3.39
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3