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

• ChemBase编号: 861260
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N1(C(=O)C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26FN3O3/c22-16-3-1-14(2-4-16)17-13-25(18-15-5-7-23(8-6-15)19(17)18)21(27)20(26)24-9-11-28-12-10-24/h1-4,15,17-19H,5-13H2/t17-,18+,19+/m0/s1
• InChIKey: XPKNUDDSWXABAP-IPMKNSEASA-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)ethane-1,2-dione
• 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)ethane-1,2-dione
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-[morpholin-4-yl(oxo)acetyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.2645475
• LogD (pH = 7.4): 0.42886993
• Log P: 0.8782474
• 摩尔折射率: 102.009 cm^3
• 极化性: 39.3819 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4