1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-hydroxypropan-1-one

• ChemBase编号: 569091
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2/c19-13-7-12(8-14(20)9-13)15-10-22(16(24)3-6-23)17-11-1-4-21(5-2-11)18(15)17/h7-9,11,15,17-18,23H,1-6,10H2/t15-,17-,18-/m1/s1
• InChIKey: NIOLHNRYFAPWNW-KBAYOESNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-hydroxypropan-1-one
• 别名: 3-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6251688
• LogD (pH = 7.4): 0.8537368
• Log P: 1.0592108
• 摩尔折射率: 86.142 cm^3
• 极化性: 32.993423 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3