1'-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 707250
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1)C)C
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25N3O3/c1-14-16(15(2)23(3)22-14)8-9-20(26)24-11-10-21(13-24)12-18(25)17-6-4-5-7-19(17)27-21/h4-7H,8-13H2,1-3H3
• InChIKey: PMVJELPWSHEUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-[3-(trimethylpyrazol-4-yl)propanoyl]-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.531892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4642528
• LogD (pH = 7.4): 1.4667412
• Log P: 1.4667733
• 摩尔折射率: 113.7783 cm^3
• 极化性: 39.079853 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: 2.67
• LOG S: -4.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3