(1S,5R)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 787456
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(=O)N[C@@H]2CN(Cc3c(cc4c(c3)OCCO4)OC)C[C@H]1CCC2
• Canonical SMILES: COc1cc2OCCOc2cc1CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H24N2O4/c1-22-15-8-17-16(23-5-6-24-17)7-13(15)10-20-9-12-3-2-4-14(11-20)19-18(12)21/h7-8,12,14H,2-6,9-11H2,1H3,(H,19,21)/t12-,14+/m1/s1
• InChIKey: CEYPPSGSHHNIDX-OCCSQVGLSA-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]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.773637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.043323
• LogD (pH = 7.4): 0.69089717
• Log P: 1.2486662
• 摩尔折射率: 89.2703 cm^3
• 极化性: 35.021076 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 0.59
• LOG S: -2.13
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3