(1S,6R)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 542199
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H22N2OS/c19-16(15-14-4-2-1-3-11(14)10-20-15)18-8-7-12-5-6-13(9-18)17-12/h10,12-13,17H,1-9H2/t12-,13+/m1/s1
• InChIKey: IRLYJZVRSLATKR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.55058455
• LogD (pH = 7.4): -0.24478258
• Log P: 2.685737
• 摩尔折射率: 81.8041 cm^3
• 极化性: 31.262188 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.27
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1