(1S,5R)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 661195
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2CN(Cc3c(cc4c(c3)OCO4)OC)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)6-7-23-11-16-4-5-18(23)13-22(10-16)12-17-8-20-21(26-14-25-20)9-19(17)24-3/h6,8-9,16,18H,4-5,7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: NIJORXBXPOIZFP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-6-(3-methyl-2-buten-1-yl)-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): -0.30736858
• LogD (pH = 7.4): 1.8902564
• Log P: 3.1586566
• 摩尔折射率: 103.8205 cm^3
• 极化性: 40.600147 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: 3.69
• LOG S: -3.96
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5