(2R,3S,6R)-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 517210
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-15(2)19-13-20(25(3)24-19)23(28)27-14-18(16-7-5-4-6-8-16)22-21(27)17-9-11-26(22)12-10-17/h4-8,13,15,17-18,21-22H,9-12,14H2,1-3H3/t18-,21-,22-/m1/s1
• InChIKey: AFHDSXNHHKRGPZ-STZQEDGTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30382454
• LogD (pH = 7.4): 2.077974
• Log P: 2.9309702
• 摩尔折射率: 122.5519 cm^3
• 极化性: 42.689713 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3