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

• ChemBase编号: 412116
• 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)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1cnc(C#N)cc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C23H24N4O2/c1-29-19-4-2-3-16(11-19)20-14-27(21-15-7-9-26(10-8-15)22(20)21)23(28)17-5-6-18(12-24)25-13-17/h2-6,11,13,15,20-22H,7-10,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: ZXVPGWAYJRWOGT-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(3-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-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(3-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): -0.20507182
• LogD (pH = 7.4): 1.5264033
• Log P: 2.0748196
• 摩尔折射率: 109.634 cm^3
• 极化性: 42.125885 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