(1S,5R)-6-(3-chloro-5-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 633368
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)c2cc(cc(c2)OC)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H24ClN3O2/c1-27-20-8-17(7-18(22)9-20)21(26)25-13-16-4-5-19(25)14-24(12-16)11-15-3-2-6-23-10-15/h2-3,6-10,16,19H,4-5,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: WLYWBYBDPNOVGK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-chloro-5-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-chloro-5-methoxybenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-5-methoxybenzoyl)-3-(3-pyridinylmethyl)-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): 0.2648692
• LogD (pH = 7.4): 2.016188
• Log P: 2.641618
• 摩尔折射率: 106.525 cm^3
• 极化性: 41.045464 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4