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

• ChemBase编号: 342727
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c1-28-19-17(10-15-4-2-5-18(15)24-19)20(27)26-12-14-6-7-16(26)13-25(11-14)21-22-8-3-9-23-21/h3,8-10,14,16H,2,4-7,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: SFAKJOJKNSVPHG-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4328709
• LogD (pH = 7.4): 2.4355214
• Log P: 2.4355552
• 摩尔折射率: 106.9873 cm^3
• 极化性: 39.827667 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3