3-[(2R,3R,6R)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 839117
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H32N4O/c1-2-3-7-21-24-13-18(25-21)14-27-15-20(17-5-4-6-19(28)12-17)23-22(27)16-8-10-26(23)11-9-16/h4-6,12-13,16,20,22-23,28H,2-3,7-11,14-15H2,1H3,(H,24,25)/t20-,22+,23+/m0/s1
• InChIKey: XBYWSROYTGKMFJ-MDNUFGMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6575817
• LogD (pH = 7.4): 1.510297
• Log P: 2.8783169
• 摩尔折射率: 112.3321 cm^3
• 极化性: 43.838528 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.04
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6