(1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 391599
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N2O4/c1-18-13-4-2-12(16(18)20)9-19(10-13)17(21)11-3-5-14-15(8-11)23-7-6-22-14/h3,5,8,12-13H,2,4,6-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: LBECIRHRDUTYJA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-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): 0.5420403
• LogD (pH = 7.4): 0.5420405
• Log P: 0.5420405
• 摩尔折射率: 83.4319 cm^3
• 极化性: 32.00384 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.43
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1