2-{5-[(2S)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 540762
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(onc1c1ncccc1)[C@H]1N(C(=O)c2c(nc3c(c2)CCC3)OC)CCC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC[C@H]1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H21N5O3/c1-28-19-14(12-13-6-4-8-15(13)23-19)21(27)26-11-5-9-17(26)20-24-18(25-29-20)16-7-2-3-10-22-16/h2-3,7,10,12,17H,4-6,8-9,11H2,1H3/t17-/m0/s1
• InChIKey: AAWMKLOECHQDSO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[(2S)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-methoxy-3-({(2S)-2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0682452
• LogD (pH = 7.4): 3.068768
• Log P: 3.0687747
• 摩尔折射率: 116.7312 cm^3
• 极化性: 40.193245 Å^3
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.7
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4