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

• ChemBase编号: 593827
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(cc4c(c3)OCO4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H24N4O4/c1-27-18-7-20-19(28-13-29-20)6-15(18)11-24-9-14-2-3-16(24)12-25(10-14)21(26)17-8-22-4-5-23-17/h4-8,14,16H,2-3,9-13H2,1H3/t14-,16-/m1/s1
• InChIKey: NADWIJGCABUJPU-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(6-methoxy-1,3-benzodioxol-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6313537
• LogD (pH = 7.4): 0.697417
• Log P: 0.82898474
• 摩尔折射率: 104.9582 cm^3
• 极化性: 40.788845 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.81
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 4