(1S,5R)-3-[(5-propylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 408075
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)CCC)Cc1ncccc1
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-2-5-19-9-10-20(26-19)15-23-12-16-7-8-18(14-23)24(21(16)25)13-17-6-3-4-11-22-17/h3-4,6,9-11,16,18H,2,5,7-8,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: HCNRDFZOTQPDBW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-propylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-propylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-propyl-2-furyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4306839
• LogD (pH = 7.4): 2.1003795
• Log P: 2.487484
• 摩尔折射率: 100.7445 cm^3
• 极化性: 39.180943 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.58
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6