(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(furan-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 723181
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)c2cocc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccoc1
• InChI: InChI=1S/C19H21FN2O2/c20-17-4-1-14(2-5-17)9-21-10-15-3-6-18(12-21)22(11-15)19(23)16-7-8-24-13-16/h1-2,4-5,7-8,13,15,18H,3,6,9-12H2/t15-,18+/m0/s1
• InChIKey: MZCKHHPZSOPNIA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(furan-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(furan-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(3-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5073186
• LogD (pH = 7.4): 2.214773
• Log P: 2.6958644
• 摩尔折射率: 90.1437 cm^3
• 极化性: 34.094017 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.71
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3