(1S,5R)-3-(1-benzothiophene-2-sulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 641421
• 分子式: C16H18N2O3S2
• 平均质量: 350.45572
• 单一同位素质量: 350.07588445
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1C)CN(C2)S(=O)(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C16H18N2O3S2/c1-17-13-7-6-12(16(17)19)9-18(10-13)23(20,21)15-8-11-4-2-3-5-14(11)22-15/h2-5,8,12-13H,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: OMZNHMFLAAGXPA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzothiophene-2-sulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzothiophene-2-sulfonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-benzothien-2-ylsulfonyl)-6-methyl-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): 1.8263191
• LogD (pH = 7.4): 1.8263192
• Log P: 1.8263192
• 摩尔折射率: 88.054 cm^3
• 极化性: 36.300972 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: 3.41
• LOG S: -4.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1