(1R,5R)-6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 379900
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3sc4c(c3)CCCCC4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H26N2O3S2/c1-25(22,23)19-10-13-7-8-15(12-19)20(11-13)18(21)17-9-14-5-3-2-4-6-16(14)24-17/h9,13,15H,2-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: SMQHVTLPIQIOHI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3525207
• LogD (pH = 7.4): 2.3525207
• Log P: 2.3525207
• 摩尔折射率: 99.5847 cm^3
• 极化性: 38.794617 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.73
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1