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

• ChemBase编号: 623991
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2)c1c(cccc1C)C
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)cccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-4-3-5-16(2)20(15)22(27)25-13-17-6-7-19(25)14-24(12-17)21(26)18-8-10-23-11-9-18/h3-5,8-11,17,19H,6-7,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: SBVPYTFYOKKGSQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethylbenzoyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethylbenzoyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,6-dimethylbenzoyl)-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): 2.5758328
• LogD (pH = 7.4): 2.5786471
• Log P: 2.5786831
• 摩尔折射率: 105.6685 cm^3
• 极化性: 39.6526 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: 0.91
• LOG S: -2.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2