5-methoxy-9-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 349670
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H29N3O3/c1-21-15-7-4-3-6-14(15)17(20-21)18(23)22-11-9-19(10-12-22)16(24-2)8-5-13-25-19/h16H,3-13H2,1-2H3
• InChIKey: BEYZDOBHPDFQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6048374
• LogD (pH = 7.4): 1.6048403
• Log P: 1.6048403
• 摩尔折射率: 107.5947 cm^3
• 极化性: 36.59502 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2