(1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 849367
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)scc2c1CCCC2
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C19H26N2O3S/c1-24-9-8-21-15-7-6-13(18(21)22)10-20(11-15)19(23)17-16-5-3-2-4-14(16)12-25-17/h12-13,15H,2-11H2,1H3/t13-,15+/m0/s1
• InChIKey: DNGOIKOUOVNSPC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 2.3470678
• LogD (pH = 7.4): 2.347068
• Log P: 2.347068
• 摩尔折射率: 97.8901 cm^3
• 极化性: 37.20794 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4