(1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 865162
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)COC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-26-13-17-7-8-18(27-17)20(25)22-10-14-5-6-16(12-22)23(19(14)24)11-15-4-2-3-9-21-15/h2-4,7-9,14,16H,5-6,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: BNZQGMFQARKAKU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(methoxymethyl)-2-furoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45553237
• LogD (pH = 7.4): 0.47297773
• Log P: 0.4732051
• 摩尔折射率: 98.2435 cm^3
• 极化性: 37.63061 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.96
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5