(1R,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 744116
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3oc(cc3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-2-3-19-6-7-20(26-19)15-23-12-16-4-5-18(23)14-24(13-16)21(25)17-8-10-22-11-9-17/h6-11,16,18H,2-5,12-15H2,1H3/t16-,18-/m1/s1
• InChIKey: BXGCAPFNDPKMJJ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-propylfuran-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[(5-propyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19550623
• LogD (pH = 7.4): 1.9151007
• Log P: 2.4221437
• 摩尔折射率: 101.9226 cm^3
• 极化性: 38.967064 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.53
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5