(1R,5R)-6-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 725767
• 分子式: C20H28FN3O2S
• 平均质量: 393.5186232
• 单一同位素质量: 393.18862637
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCSCc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O2S/c1-22(2)20(26)23-11-16-5-8-18(13-23)24(12-16)19(25)9-10-27-14-15-3-6-17(21)7-4-15/h3-4,6-7,16,18H,5,8-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: XNVGMWYKNRYVNG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{3-[(4-fluorobenzyl)thio]propanoyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.99651
• LogD (pH = 7.4): 1.9965109
• Log P: 1.9965109
• 摩尔折射率: 106.8315 cm^3
• 极化性: 40.95022 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.61
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5