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

• ChemBase编号: 321157
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c12c(nn(c1CCC(C2)N1CCC2(C(=O)NCCN2C)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC2(CC1)N(C)CCNC2=O)C(=O)O
• InChI: InChI=1S/C20H29N5O3/c1-3-9-25-16-5-4-14(13-15(16)17(22-25)18(26)27)24-10-6-20(7-11-24)19(28)21-8-12-23(20)2/h3,14H,1,4-13H2,2H3,(H,21,28)(H,26,27)
• InChIKey: GIYSZTFVLAIMDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9354827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3207448
• LogD (pH = 7.4): -2.05007
• Log P: -2.0533502
• 摩尔折射率: 118.2437 cm^3
• 极化性: 40.647858 Å^3
• 极化表面积: 90.7 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: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.53
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4