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

• ChemBase编号: 355487
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H25N3O3/c1-15-11-18(4-6-20(15)28-2)22(27)25-13-16-3-5-19(25)14-24(12-16)21(26)17-7-9-23-10-8-17/h4,6-11,16,19H,3,5,12-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: QTVWDWNDRYGXEU-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9047403
• LogD (pH = 7.4): 1.9075544
• Log P: 1.9075904
• 摩尔折射率: 107.0905 cm^3
• 极化性: 40.414005 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3