(1S,5R)-3-(pyrazin-2-yl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 681752
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C20H24N4OS/c25-20(19-17-4-2-1-3-15(17)13-26-19)24-11-14-5-6-16(24)12-23(10-14)18-9-21-7-8-22-18/h7-9,13-14,16H,1-6,10-12H2/t14-,16+/m0/s1
• InChIKey: VDIJEHQEYBTDTQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazin-2-yl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyrazin-2-yl)-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1037033
• LogD (pH = 7.4): 3.103811
• Log P: 3.1038125
• 摩尔折射率: 103.6716 cm^3
• 极化性: 38.690998 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2