1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 608812
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CC3(Oc4c(C(=O)C3)cccc4)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C20H23N3O3/c1-3-9-23-14(2)16(12-21-23)19(25)22-10-8-20(13-22)11-17(24)15-6-4-5-7-18(15)26-20/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: PJEQQSSDLAZVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-(5-methyl-1-propylpyrazole-4-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.527414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7899555
• LogD (pH = 7.4): 1.7899985
• Log P: 1.7899995
• 摩尔折射率: 109.807 cm^3
• 极化性: 37.11597 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3