3-[(2R,3R,6R)-5-(1,4-dithiepan-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 444197
• 分子式: C20H28N2OS2
• 平均质量: 376.57912
• 单一同位素质量: 376.16430553
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C1CSCCSC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CSCCSC1
• InChI: InChI=1S/C20H28N2OS2/c23-17-3-1-2-15(10-17)18-11-22(16-12-24-8-9-25-13-16)19-14-4-6-21(7-5-14)20(18)19/h1-3,10,14,16,18-20,23H,4-9,11-13H2/t18-,19+,20+/m0/s1
• InChIKey: WDCQDOJZBBMHIH-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.878271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8270876
• LogD (pH = 7.4): -0.3504969
• Log P: 1.6294458
• 摩尔折射率: 109.3767 cm^3
• 极化性: 42.90445 Å^3
• 极化表面积: 26.71 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: 2.45
• LOG S: -2.45
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2