(1R,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 339588
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(cc4c(c3)CCC4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C23H28N4O2/c1-29-22-10-18-4-2-3-17(18)9-19(22)14-26-12-16-5-6-20(26)15-27(13-16)23(28)21-11-24-7-8-25-21/h7-11,16,20H,2-6,12-15H2,1H3/t16-,20-/m1/s1
• InChIKey: WURKBJXKGFCDIE-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09657908
• LogD (pH = 7.4): 1.7814409
• Log P: 2.2134368
• 摩尔折射率: 112.0725 cm^3
• 极化性: 42.926395 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4