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

• ChemBase编号: 542248
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CC3CCCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CC1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-13-18(14(2)26-21-13)12-23-17-8-7-16(20(23)25)10-22(11-17)19(24)9-15-5-3-4-6-15/h15-17H,3-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: KKHOKIJCBHITLD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-cyclopentylacetyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-cyclopentylacetyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(cyclopentylacetyl)-6-[(3,5-dimethyl-4-isoxazolyl)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): 1.4521748
• LogD (pH = 7.4): 1.452218
• Log P: 1.4522187
• 摩尔折射率: 98.7761 cm^3
• 极化性: 37.721542 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4