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

• ChemBase编号: 501398
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-17(8-21-12-22-13)19(26)24-10-14-2-3-16(24)11-23(9-14)18(25)15-4-6-20-7-5-15/h4-8,12,14,16H,2-3,9-11H2,1H3/t14-,16+/m0/s1
• InChIKey: CZXKSUHHPHAUNN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methylpyrimidine-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(4-methyl-5-pyrimidinyl)carbonyl]-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): -0.24317189
• LogD (pH = 7.4): -0.24033616
• Log P: -0.24029987
• 摩尔折射率: 96.8419 cm^3
• 极化性: 36.13614 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -1.57
• LOG S: -1.73
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2