(1S,2S,9S)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide

• ChemBase编号: 622529
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)N1C[C@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1)C)CC
• InChI: InChI=1S/C21H33N5O2/c1-4-17(5-2)26-19(9-14(3)23-26)22-21(28)24-11-15-10-16(13-24)18-7-6-8-20(27)25(18)12-15/h9,15-18H,4-8,10-13H2,1-3H3,(H,22,28)/t15?,16?,18-/m0/s1
• InChIKey: XJFJNOIOLNSEPK-HTWSVDAQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,9S)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• IUPAC传统名: (1S,2S,9S)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane-11-carboxamide
• 别名: (1S,2S,9S)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 13.204305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7668343
• LogD (pH = 7.4): 1.7673295
• Log P: 1.7673365
• 摩尔折射率: 120.0029 cm^3
• 极化性: 41.500618 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4