(2R,3R,6R)-3-phenyl-5-(1-propyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 441907
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2n(ncc2)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-12-26-19(8-11-23-26)22(27)25-15-18(16-6-4-3-5-7-16)21-20(25)17-9-13-24(21)14-10-17/h3-8,11,17-18,20-21H,2,9-10,12-15H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: FCZVNJSHYKCICG-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-(1-propyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-(2-propylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19410522
• LogD (pH = 7.4): 1.5800157
• Log P: 2.435408
• 摩尔折射率: 118.0316 cm^3
• 极化性: 40.9283 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.78
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4