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

• ChemBase编号: 362393
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ccc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-5-4-6-16(9-13)20(25)23-10-17-7-8-18(11-23)24(21(17)26)12-19-14(2)22-27-15(19)3/h4-6,9,17-18H,7-8,10-12H2,1-3H3/t17-,18+/m0/s1
• InChIKey: LLUSSDOHZKUQHL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(3-methylbenzoyl)-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): 1.9622365
• LogD (pH = 7.4): 1.9622788
• Log P: 1.9622794
• 摩尔折射率: 103.3115 cm^3
• 极化性: 38.529835 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.81
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3