(1S,5R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 776300
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O3/c1-21-17-3-2-14(20(21)24)11-23(12-17)15-6-8-22(9-7-15)16-4-5-18-19(10-16)26-13-25-18/h4-5,10,14-15,17H,2-3,6-9,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: AHZLQBTXCPBLMI-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9588195
• LogD (pH = 7.4): -0.9408193
• Log P: 1.488999
• 摩尔折射率: 99.2493 cm^3
• 极化性: 38.429024 Å^3
• 极化表面积: 45.25 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: 2.09
• LOG S: -3.59
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 2