(1S,5R)-3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 414604
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H27N3O4/c1-26-9-8-23-15-7-6-14(19(23)24)11-22(12-15)20(25)16-10-13-4-3-5-17(13)21-18(16)27-2/h10,14-15H,3-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QBLSRJQKTNHWBB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0821161
• LogD (pH = 7.4): 1.0826411
• Log P: 1.0826478
• 摩尔折射率: 100.5952 cm^3
• 极化性: 38.341877 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.84
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5