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

• ChemBase编号: 350213
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(cc4c(c3)OCO4)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H26N2O4/c1-24-17-7-19-18(25-12-26-19)6-15(17)10-21-9-14-4-5-16(11-21)22(20(14)23)8-13-2-3-13/h6-7,13-14,16H,2-5,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: LGXQOTZOXBFZRI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)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): 0.18036701
• LogD (pH = 7.4): 1.6911571
• Log P: 1.9184518
• 摩尔折射率: 96.3175 cm^3
• 极化性: 37.970303 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5