(1s,4s)-4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclohexan-1-ol

• ChemBase编号: 637473
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O2/c23-17-5-1-14(2-6-17)19-13-25(22(27)16-3-7-18(26)8-4-16)20-15-9-11-24(12-10-15)21(19)20/h1-2,5-6,15-16,18-21,26H,3-4,7-13H2/t16-,18+,19-,20+,21+/m0/s1
• InChIKey: RDMKBDBRGIIXOW-JOZSIVFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31531227
• LogD (pH = 7.4): 1.4554096
• Log P: 2.223528
• 摩尔折射率: 102.3957 cm^3
• 极化性: 39.89243 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2