(1S,5R)-3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 729776
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(cc2c(c1)OCO2)Cl)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-18-12-3-2-10(16(18)20)6-19(8-12)7-11-4-14-15(5-13(11)17)22-9-21-14/h4-5,10,12H,2-3,6-9H2,1H3/t10-,12+/m0/s1
• InChIKey: RKAHCRVAZXSREZ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35219467
• LogD (pH = 7.4): 1.3724557
• Log P: 1.8995905
• 摩尔折射率: 82.7171 cm^3
• 极化性: 32.55191 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2