(1R,5R)-6-[3-(benzylsulfanyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 763173
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCSCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CCSCc1ccccc1
• InChI: InChI=1S/C20H29N3O2S/c1-21(2)20(25)22-12-17-8-9-18(14-22)23(13-17)19(24)10-11-26-15-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ZKHBNHWKGLBQIE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(benzylsulfanyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(benzylsulfanyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(benzylthio)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): 1.8538082
• LogD (pH = 7.4): 1.8538089
• Log P: 1.8538089
• 摩尔折射率: 106.6151 cm^3
• 极化性: 41.267033 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: 2.93
• LOG S: -4.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5