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

• ChemBase编号: 482327
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(cc1)C)Cc1c(onc1C)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O2S/c1-12-4-7-17(25-12)10-21-8-15-5-6-16(9-21)22(19(15)23)11-18-13(2)20-24-14(18)3/h4,7,15-16H,5-6,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: FRVHFAOBGANPRH-JKSUJKDBSA-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-methylthiophen-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-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(5-methyl-2-thienyl)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): -0.009985165
• LogD (pH = 7.4): 1.7639767
• Log P: 2.6510046
• 摩尔折射率: 99.8874 cm^3
• 极化性: 37.711967 Å^3
• 极化表面积: 49.58 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: 2.19
• LOG S: -3.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4