(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1,3-thiazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 520314
• 分子式: C19H21F2N3S
• 平均质量: 361.4519464
• 单一同位素质量: 361.14242513
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1nccs1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccs1
• InChI: InChI=1S/C19H21F2N3S/c20-14-7-13(8-15(21)9-14)16-10-24(11-17-22-3-6-25-17)18-12-1-4-23(5-2-12)19(16)18/h3,6-9,12,16,18-19H,1-2,4-5,10-11H2/t16-,18+,19+/m0/s1
• InChIKey: NFXZGRKXPZVVHX-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49805027
• LogD (pH = 7.4): 2.2553964
• Log P: 2.868984
• 摩尔折射率: 94.6172 cm^3
• 极化性: 36.256645 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.57
• LOG S: -3.88
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3