5-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 650876
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)c1cnc(C#N)cc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C23H24N4O2/c1-29-20-5-3-2-4-18(20)19-14-27(21-15-8-10-26(11-9-15)22(19)21)23(28)16-6-7-17(12-24)25-13-16/h2-7,13,15,19,21-22H,8-11,14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: FAGAQFFOZVSRDV-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18974943
• LogD (pH = 7.4): 1.5380675
• Log P: 2.0748196
• 摩尔折射率: 109.634 cm^3
• 极化性: 42.126045 Å^3
• 极化表面积: 69.46 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.77
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3