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

• ChemBase编号: 839033
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)[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)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-2-4-17(10-19(14)22)21(27)25-12-15-3-5-18(25)13-24(11-15)20(26)16-6-8-23-9-7-16/h2,4,6-10,15,18H,3,5,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: WYDIRIOMGGQYFF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chloro-4-methylbenzoyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-4-methylbenzoyl)-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): 2.6664565
• LogD (pH = 7.4): 2.6692703
• Log P: 2.6693063
• 摩尔折射率: 105.4321 cm^3
• 极化性: 39.772522 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: 1.24
• LOG S: -3.06
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2