9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 478232
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2n[nH]cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H27N5O3/c1-20-9-10-22(16(24)14-4-7-18-19-14)13-17(20)5-3-15(23)21(8-6-17)11-12-25-2/h4,7H,3,5-6,8-13H2,1-2H3,(H,18,19)
• InChIKey: PYKGTLBCVOKLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-(1H-pyrazol-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.309091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.662777
• LogD (pH = 7.4): -1.0482516
• Log P: -0.72254604
• 摩尔折射率: 94.9496 cm^3
• 极化性: 35.9452 Å^3
• 极化表面积: 81.77 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: -1.38
• LOG S: -1.88
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4