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

• ChemBase编号: 762114
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H25N3O2/c1-16-10-19-11-18(6-8-22(19)28-16)23(27)26-13-17-5-7-21(15-26)25(12-17)14-20-4-2-3-9-24-20/h2-4,6,8-11,17,21H,5,7,12-15H2,1H3/t17-,21-/m1/s1
• InChIKey: AWXOMSKQHPSVNH-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-methyl-1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-methyl-1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2-methyl-1-benzofuran-5-yl)carbonyl]-6-(2-pyridinylmethyl)-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): 1.1713679
• LogD (pH = 7.4): 2.502674
• Log P: 2.6354012
• 摩尔折射率: 108.7256 cm^3
• 极化性: 42.80679 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: 2.05
• LOG S: -2.39
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3