(1S,5R)-3-[4-(4-fluorophenyl)oxane-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 500394
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H25FN2O3/c1-22-17-7-2-14(18(22)24)12-23(13-17)19(25)20(8-10-26-11-9-20)15-3-5-16(21)6-4-15/h3-6,14,17H,2,7-13H2,1H3/t14-,17+/m0/s1
• InChIKey: UMULXUFOXYLKSF-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(4-fluorophenyl)oxane-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(4-fluorophenyl)oxane-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4282591
• LogD (pH = 7.4): 1.4282596
• Log P: 1.4282596
• 摩尔折射率: 95.3671 cm^3
• 极化性: 36.735004 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2