(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 553998
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)CCC)Cc1c(onc1C)C
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H29N3O3/c1-4-5-18-8-9-19(26-18)12-23-10-16-6-7-17(11-23)24(21(16)25)13-20-14(2)22-27-15(20)3/h8-9,16-17H,4-7,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: NKCWOITXPUQAHG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-propyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2538266
• LogD (pH = 7.4): 1.9204198
• Log P: 2.3191614
• 摩尔折射率: 104.6068 cm^3
• 极化性: 39.60487 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 6