(1R,5S)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 359599
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1c(cc2c(c1)OCCCO2)OC)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H26N2O4/c1-20-15-5-4-13(19(20)22)10-21(12-15)11-14-8-17-18(9-16(14)23-2)25-7-3-6-24-17/h8-9,13,15H,3-7,10-12H2,1-2H3/t13-,15+/m1/s1
• InChIKey: HZTMXDRWMAFHMR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-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): -1.3544747
• LogD (pH = 7.4): 0.40661234
• Log P: 1.0877334
• 摩尔折射率: 94.4314 cm^3
• 极化性: 36.857872 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.99
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3