1'-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase编号: 448113
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC2(C1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C21H23N3O3/c1-23-16-8-4-2-6-14(16)19(22-23)20(26)24-11-10-21(13-24)12-17(25)15-7-3-5-9-18(15)27-21/h3,5,7,9H,2,4,6,8,10-13H2,1H3
• InChIKey: MSCDYWKWLYVTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC传统名: 1'-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• 别名: 1'-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.526718
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.313303
• LogD (pH = 7.4): 2.3133056
• Log P: 2.3133059
• 摩尔折射率: 112.5264 cm^3
• 极化性: 38.158287 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.33
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1