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

• ChemBase编号: 850299
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H23N3O4/c1-26-13-17-4-5-18(27-17)20(25)23-11-14-2-3-16(23)12-22(10-14)19(24)15-6-8-21-9-7-15/h4-9,14,16H,2-3,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: ZKWNLPQKIBMSKX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[5-(methoxymethyl)furan-2-carbonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[5-(methoxymethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.405015
• LogD (pH = 7.4): 0.4078288
• Log P: 0.40786484
• 摩尔折射率: 99.4216 cm^3
• 极化性: 37.42422 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4