(1R,2S,9R)-11-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 789725
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2C[C@@H]3[C@H]4N(C(=O)CCC4)C[C@@H](C2)C3)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)14-7-15(20-19-14)18(24)21-8-12-6-13(10-21)16-4-3-5-17(23)22(16)9-12/h7,11-13,16H,3-6,8-10H2,1-2H3,(H,19,20)/t12?,13?,16-/m0/s1
• InChIKey: ZTGSXMIOHSFPIB-ZUEPYMLJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-(5-isopropyl-2H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• Acid pKa: 9.722275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8458135
• LogD (pH = 7.4): 0.84392667
• Log P: 0.8459403
• 摩尔折射率: 91.9358 cm^3
• 极化性: 34.728252 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2