5-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 549561
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12c(nn(c1CCC(C2)N1CC2(CCC1)CCOCC2)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCCC2(C1)CCOCC2)C(=O)O
• InChI: InChI=1S/C20H29N3O3/c1-2-9-23-17-5-4-15(13-16(17)18(21-23)19(24)25)22-10-3-6-20(14-22)7-11-26-12-8-20/h2,15H,1,3-14H2,(H,24,25)
• InChIKey: XNWFMRXTUNCXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-(9-oxa-2-azaspiro[5.5]undec-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9130764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24674223
• LogD (pH = 7.4): -0.24847765
• Log P: -0.24617828
• 摩尔折射率: 112.4793 cm^3
• 极化性: 38.585903 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4