(1S,6R)-9-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 639457
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(c1c(nc2c(c1)CCC2)OC)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C17H23N3O2/c1-22-16-14(9-11-3-2-4-15(11)19-16)17(21)20-12-5-6-13(20)10-18-8-7-12/h9,12-13,18H,2-8,10H2,1H3/t12-,13+/m1/s1
• InChIKey: IVJDLTIDUKDQOE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5062817
• LogD (pH = 7.4): 0.09173446
• Log P: 1.4213166
• 摩尔折射率: 84.5092 cm^3
• 极化性: 32.395172 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2