1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 608518
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC3(OCCC3)CC1)CCCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N3O2/c22-17(21-11-9-18(10-12-21)8-3-13-23-18)7-6-16-14-4-1-2-5-15(14)19-20-16/h1-13H2,(H,19,20)
• InChIKey: FKQAQBNCVGEZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 8-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3809781
• LogD (pH = 7.4): 1.3811699
• Log P: 1.3811724
• 摩尔折射率: 90.2656 cm^3
• 极化性: 34.324364 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3