1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 786911
• 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)N1CC3(COCC3)CCC1)CCCC2
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N3O2/c22-17(21-10-3-8-18(12-21)9-11-23-13-18)7-6-16-14-4-1-2-5-15(14)19-20-16/h1-13H2,(H,19,20)
• InChIKey: VZKABLVZKHMQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 7-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2-oxa-7-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): 1.5723878
• LogD (pH = 7.4): 1.57258
• Log P: 1.5725824
• 摩尔折射率: 90.1655 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: 2.22
• LOG S: -4.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3