(1R,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 820518
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3cc4c(c(c3)OC)OCO4)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)c2ncccn2)cc2c1OCO2
• InChI: InChI=1S/C20H24N4O3/c1-25-17-7-15(8-18-19(17)27-13-26-18)11-23-9-14-3-4-16(23)12-24(10-14)20-21-5-2-6-22-20/h2,5-8,14,16H,3-4,9-13H2,1H3/t14-,16-/m1/s1
• InChIKey: BUQQXDJZENHPCI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(2-pyrimidinyl)-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): 0.36252776
• LogD (pH = 7.4): 2.0351675
• Log P: 2.4438064
• 摩尔折射率: 101.8111 cm^3
• 极化性: 39.065586 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.68
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 4