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

• ChemBase编号: 472606
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-14(2)20-10-19(15(3)28-20)22(27)25-12-16-4-5-18(25)13-24(11-16)21(26)17-6-8-23-9-7-17/h6-10,14,16,18H,4-5,11-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: HUMSVIOHUCXCLC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(5-isopropyl-2-methyl-3-furoyl)-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): 1.9758538
• LogD (pH = 7.4): 1.9786677
• Log P: 1.9787037
• 摩尔折射率: 107.3945 cm^3
• 极化性: 40.225506 Å^3
• 极化表面积: 66.65 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: 1.58
• LOG S: -3.33
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3