N-ethyl-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-4-carboxamide

• ChemBase编号: 786241
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1cc(C(=O)NCC)ccn1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-24-23(28)18-8-11-25-20(14-18)27-15-19(16-6-4-3-5-7-16)22-21(27)17-9-12-26(22)13-10-17/h3-8,11,14,17,19,21-22H,2,9-10,12-13,15H2,1H3,(H,24,28)/t19-,21+,22+/m0/s1
• InChIKey: DVVXCCPKCAPMJH-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30334428
• LogD (pH = 7.4): 1.352053
• Log P: 2.8261776
• 摩尔折射率: 112.4152 cm^3
• 极化性: 42.517624 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.92
• LOG S: -2.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4