(1S,6R)-3-methyl-9-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 840264
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CC2=C(c3sccc3)CCC2=O)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C19H22N2O3S/c1-20-11-13-5-4-12(9-18(20)23)21(13)19(24)10-15-14(6-7-16(15)22)17-3-2-8-25-17/h2-3,8,12-13H,4-7,9-11H2,1H3/t12-,13+/m1/s1
• InChIKey: ACDANHWPZCLXHW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-{[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]acetyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 16.863907
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3397279
• LogD (pH = 7.4): 1.3397281
• Log P: 1.3397281
• 摩尔折射率: 95.5577 cm^3
• 极化性: 36.777927 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.12
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3