1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 545816
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cc1c2c(oc1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H24N2O2/c1-12-7-13(2)19-14(11-23-17(19)8-12)9-18(22)21-15-3-4-16(21)10-20-6-5-15/h7-8,11,15-16,20H,3-6,9-10H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UPCNXCAWETZTMJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone
• 别名: (1S*,6R*)-9-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.44059512
• LogD (pH = 7.4): 1.1566855
• Log P: 2.4867327
• 摩尔折射率: 90.4069 cm^3
• 极化性: 36.089996 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: 3.12
• LOG S: -4.14
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2