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

• ChemBase编号: 555869
• 分子式: C19H24F2N2O
• 平均质量: 334.4034664
• 单一同位素质量: 334.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H24F2N2O/c1-2-3-17(24)23-11-16(13-8-14(20)10-15(21)9-13)19-18(23)12-4-6-22(19)7-5-12/h8-10,12,16,18-19H,2-7,11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: ZBWOGERWVOSBDE-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1001705
• LogD (pH = 7.4): 2.5790765
• Log P: 2.7845507
• 摩尔折射率: 88.9683 cm^3
• 极化性: 34.16084 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3