(1S,5R)-3-cyclobutanecarbonyl-6-[(4-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 667566
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1scc(c1)C
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H24N2O3S2/c1-12-7-16(23-11-12)24(21,22)19-9-13-5-6-15(19)10-18(8-13)17(20)14-3-2-4-14/h7,11,13-15H,2-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: BPTZEFYJOOUKCB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-[(4-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-methylthiophen-2-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(4-methyl-2-thienyl)sulfonyl]-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): 2.3549516
• LogD (pH = 7.4): 2.354953
• Log P: 2.354953
• 摩尔折射率: 93.4591 cm^3
• 极化性: 37.226425 Å^3
• 极化表面积: 57.69 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: 2.65
• LOG S: -4.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2