(1R,5R)-3-methanesulfonyl-6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 573129
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(nc4c(c3)CCC4)OC)C[C@H](C1)CC2)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-25-17-15(8-13-4-3-5-16(13)19-17)18(22)21-10-12-6-7-14(21)11-20(9-12)26(2,23)24/h8,12,14H,3-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: ADGHUHUSGYKKKN-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51056236
• LogD (pH = 7.4): 0.5110858
• Log P: 0.5110925
• 摩尔折射率: 97.7507 cm^3
• 极化性: 38.094135 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2