(1S,5R)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 864733
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C20H30N2O3/c1-3-6-22-12-15-4-5-17(22)14-21(11-15)13-16-9-19-20(10-18(16)23-2)25-8-7-24-19/h9-10,15,17H,3-8,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QLNUPSSUZKSTQT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3036702
• LogD (pH = 7.4): 0.86838853
• Log P: 2.56664
• 摩尔折射率: 99.1654 cm^3
• 极化性: 39.000923 Å^3
• 极化表面积: 34.17 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: 2.66
• LOG S: -2.99
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5