2-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 550967
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H23N3O3/c22-16(13-21-17(23)14-5-1-2-6-15(14)19-21)20-10-3-7-18(9-11-20)8-4-12-24-18/h1-2,5-6,19H,3-4,7-13H2
• InChIKey: RUKOJCBJJXKTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-(2-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1H-indazol-3-one
• 别名: 2-[2-(1-oxa-8-azaspiro[4.6]undec-8-yl)-2-oxoethyl]-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.049444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7528929
• LogD (pH = 7.4): 1.7520725
• Log P: 1.7530272
• 摩尔折射率: 91.9066 cm^3
• 极化性: 34.295483 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.79
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 2