(1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 386324
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N2O2/c1-12-6-7-17-16(8-12)13(2)18(23-17)11-21-9-14-4-3-5-15(10-21)20-19(14)22/h6-8,14-15H,3-5,9-11H2,1-2H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: AONWMEYXGSTMRO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.197872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.28490853
• LogD (pH = 7.4): 1.2117906
• Log P: 2.9991722
• 摩尔折射率: 90.6507 cm^3
• 极化性: 36.090603 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.58
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2