3-[(2R,3R,6R)-5-[(3-ethenylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 500077
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C24H28N2O/c1-2-17-5-3-6-18(13-17)15-26-16-22(20-7-4-8-21(27)14-20)24-23(26)19-9-11-25(24)12-10-19/h2-8,13-14,19,22-24,27H,1,9-12,15-16H2/t22-,23+,24+/m0/s1
• InChIKey: VSESFEVRRGMQOZ-RBZQAINGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(3-ethenylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-[(3-ethenylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-vinylbenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.740275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5783375
• LogD (pH = 7.4): 1.5793549
• Log P: 3.5782888
• 摩尔折射率: 111.3162 cm^3
• 极化性: 43.30147 Å^3
• 极化表面积: 26.71 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: 3.42
• LOG S: -3.16
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4