(2R,3S,6R)-3-phenyl-5-[3-(pyridin-3-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 448413
• 分子式: C23H29N3
• 平均质量: 347.49646
• 单一同位素质量: 347.23614794
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)CCCc1cnccc1
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCc1cccnc1
• InChI: InChI=1S/C23H29N3/c1-2-8-19(9-3-1)21-17-26(13-5-7-18-6-4-12-24-16-18)22-20-10-14-25(15-11-20)23(21)22/h1-4,6,8-9,12,16,20-23H,5,7,10-11,13-15,17H2/t21-,22-,23-/m1/s1
• InChIKey: FIKQCVWSROEHED-DNVJHFABSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-phenyl-5-[3-(pyridin-3-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-phenyl-5-[3-(pyridin-3-yl)propyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-phenyl-5-[3-(3-pyridinyl)propyl]-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): -0.7260791
• LogD (pH = 7.4): 0.39714327
• Log P: 3.3671784
• 摩尔折射率: 106.8481 cm^3
• 极化性: 41.890137 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.15
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5