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

• ChemBase编号: 682427
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)c2sc3c(c2)CCCCC3)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1C)CN(C2)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C18H24N2O2S/c1-19-14-8-7-13(17(19)21)10-20(11-14)18(22)16-9-12-5-3-2-4-6-15(12)23-16/h9,13-14H,2-8,10-11H2,1H3/t13-,14+/m0/s1
• InChIKey: NSTYSLDNMNJTRM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9710515
• LogD (pH = 7.4): 2.9710517
• Log P: 2.9710517
• 摩尔折射率: 91.3857 cm^3
• 极化性: 34.655766 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.95
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1