1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 775792
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C21H28FN3O2/c22-17-3-1-15(2-4-17)18-13-25(19(26)14-23-9-11-27-12-10-23)20-16-5-7-24(8-6-16)21(18)20/h1-4,16,18,20-21H,5-14H2/t18-,20+,21+/m0/s1
• InChIKey: ZUNBEGCBOUQZPB-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.606754
• LogD (pH = 7.4): 0.36168006
• Log P: 1.1697422
• 摩尔折射率: 102.0275 cm^3
• 极化性: 39.655186 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3