(1S,5R)-6-(2-methoxyethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684414
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-27-13-12-24-14-17-2-3-20(24)16-25(15-17)19-6-10-23(11-7-19)21(26)18-4-8-22-9-5-18/h4-5,8-9,17,19-20H,2-3,6-7,10-16H2,1H3/t17-,20-/m1/s1
• InChIKey: VIFZDBDCEYSZMW-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(1-isonicotinoyl-4-piperidinyl)-6-(2-methoxyethyl)-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): -3.3685536
• LogD (pH = 7.4): -1.9996725
• Log P: 0.45060217
• 摩尔折射率: 107.139 cm^3
• 极化性: 41.445282 Å^3
• 极化表面积: 48.91 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: -0.2
• LOG S: -3.06
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5