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

• ChemBase编号: 470897
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C(N)(C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H26FN3O/c1-19(2,21)18(24)23-11-15(12-3-5-14(20)6-4-12)17-16(23)13-7-9-22(17)10-8-13/h3-6,13,15-17H,7-11,21H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: YBKLEASYDQFEAI-GVDBMIGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4133186
• LogD (pH = 7.4): -0.19195886
• Log P: 1.5741445
• 摩尔折射率: 92.0909 cm^3
• 极化性: 35.99495 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.54
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 2