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

• ChemBase编号: 711125
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2oc(cc2)COC)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4/c1-13-18(14(2)27-21-13)11-22-8-15-4-5-16(10-22)23(9-15)20(24)19-7-6-17(26-19)12-25-3/h6-7,15-16H,4-5,8-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ZZYFKOSBPDQXEN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[5-(methoxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-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): -1.1798644
• LogD (pH = 7.4): 0.51403576
• Log P: 0.9644185
• 摩尔折射率: 102.4326 cm^3
• 极化性: 38.35688 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.88
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5