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

• ChemBase编号: 852779
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3oc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-14-2-5-18(24-14)13-21-10-15-3-4-17(21)12-22(11-15)19(23)16-6-8-20-9-7-16/h2,5-9,15,17H,3-4,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: IRENQZFWPCFTJI-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-methylfuran-2-yl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-isonicotinoyl-6-[(5-methyl-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): -0.8385859
• LogD (pH = 7.4): 0.89759755
• Log P: 1.4550526
• 摩尔折射率: 92.7976 cm^3
• 极化性: 35.287056 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 0.99
• LOG S: -2.42
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3