7-(2-hydroxyethyl)-2-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 621533
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2oc(cc2)Cn2nccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O4/c24-12-11-21-8-1-5-19(18(21)26)6-10-22(14-19)17(25)16-4-3-15(27-16)13-23-9-2-7-20-23/h2-4,7,9,24H,1,5-6,8,10-14H2
• InChIKey: UKPCWGGQUQOVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33449215
• LogD (pH = 7.4): -0.3343753
• Log P: -0.33437377
• 摩尔折射率: 109.6194 cm^3
• 极化性: 37.075043 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.72
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 5