(1S,5R)-6-cycloheptanecarbonyl-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 407881
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCCCCC2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20(18-9-11-22-12-10-18)23-13-16-7-8-19(15-23)24(14-16)21(26)17-5-3-1-2-4-6-17/h9-12,16-17,19H,1-8,13-15H2/t16-,19+/m0/s1
• InChIKey: QINICWJSQZZZPP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cycloheptanecarbonyl-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cycloheptanecarbonyl-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cycloheptylcarbonyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2528794
• LogD (pH = 7.4): 2.2557006
• Log P: 2.2557368
• 摩尔折射率: 100.7188 cm^3
• 极化性: 38.910908 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2