2-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]furan-2-yl}benzonitrile

• ChemBase编号: 842247
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(Cc2oc(cc2)c2c(C#N)cccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H21N3O/c20-11-14-3-1-2-4-18(14)19-8-7-17(23-19)13-22-15-5-6-16(22)12-21-10-9-15/h1-4,7-8,15-16,21H,5-6,9-10,12-13H2/t15-,16+/m1/s1
• InChIKey: MJQUZXDULIHEJL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]furan-2-yl}benzonitrile
• IUPAC传统名: 2-{5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-ylmethyl]furan-2-yl}benzonitrile
• 别名: 2-{5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylmethyl]-2-furyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7107494
• LogD (pH = 7.4): -0.58146083
• Log P: 2.4475749
• 摩尔折射率: 90.2291 cm^3
• 极化性: 36.345303 Å^3
• 极化表面积: 52.2 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.17
• 极化表面积: 52.2 Å^2
• 可自由旋转的化学键: 3