(1S,5R)-6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 423694
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H27N3O2/c1-16-5-8-21-17(2)23(29-22(21)10-16)24(28)27-14-19-6-7-20(27)15-26(13-19)12-18-4-3-9-25-11-18/h3-5,8-11,19-20H,6-7,12-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: VGHYDWUQUYZXEH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(pyridin-3-ylmethyl)-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): 1.3315274
• LogD (pH = 7.4): 2.9597328
• Log P: 3.301212
• 摩尔折射率: 114.058 cm^3
• 极化性: 44.579815 Å^3
• 极化表面积: 49.58 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: 2.14
• LOG S: -2.57
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3