2-(1H-pyrazol-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]butan-1-one

• ChemBase编号: 399287
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: [C@]123[C@@](CN(C(=O)C(n4nccc4)CC)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CCC(C(=O)N1C[C@]23[C@@](C1)(CN(C3)C)CN(C2)C)n1cccn1
• InChI: InChI=1S/C17H27N5O/c1-4-14(22-7-5-6-18-22)15(23)21-12-16-8-19(2)9-17(16,13-21)11-20(3)10-16/h5-7,14H,4,8-13H2,1-3H3/t14?,16-,17+
• InChIKey: NUKKVPGFPHLYIJ-ZXFUBFMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecan-3-yl]butan-1-one
• 别名: (1s,5s)-3,7-dimethyl-10-[2-(1H-pyrazol-1-yl)butanoyl]-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5222015
• LogD (pH = 7.4): -1.9161446
• Log P: -0.16590726
• 摩尔折射率: 100.9897 cm^3
• 极化性: 34.99424 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.11
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3