(1S,5R)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 787443
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1scc(c1)CN(C)C)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C20H31N3OS/c1-15(2)7-8-23-18-6-5-17(20(23)24)11-22(12-18)13-19-9-16(14-25-19)10-21(3)4/h7,9,14,17-18H,5-6,8,10-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: TTYKWMYTDLRXAJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-6-(3-methyl-2-buten-1-yl)-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): -2.4058447
• LogD (pH = 7.4): 1.095545
• Log P: 2.8878365
• 摩尔折射率: 106.6962 cm^3
• 极化性: 41.00177 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6