methyl 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate

• ChemBase编号: 562778
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(c2c(C(=O)OC)cccn2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: COC(=O)c1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-22(26)17-8-5-11-23-21(17)25-14-18(15-6-3-2-4-7-15)20-19(25)16-9-12-24(20)13-10-16/h2-8,11,16,18-20H,9-10,12-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: PWSRVRUAIUZULD-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxylate
• 别名: methyl 2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34151712
• LogD (pH = 7.4): 2.0391846
• Log P: 3.3985302
• 摩尔折射率: 105.7168 cm^3
• 极化性: 40.42141 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4