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

• ChemBase编号: 574944
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O/c22-17-7-5-15(6-8-17)18-14-25(19(26)4-2-1-3-11-23)20-16-9-12-24(13-10-16)21(18)20/h5-8,16,18,20-21H,1-4,9-14,23H2/t18-,20+,21+/m0/s1
• InChIKey: HRAJYQCPNQWQSE-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]hexan-1-one
• 别名: 6-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-oxohexan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6376843
• LogD (pH = 7.4): -1.444246
• Log P: 1.9874256
• 摩尔折射率: 101.5401 cm^3
• 极化性: 39.675095 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.93
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6