(1S,5R)-3-(3-methoxybenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 333142
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(OC)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H21N3O3S/c1-25-17-4-2-3-13(7-17)18(23)21-8-14-5-6-16(10-21)22(19(14)24)9-15-11-26-12-20-15/h2-4,7,11-12,14,16H,5-6,8-10H2,1H3/t14-,16+/m0/s1
• InChIKey: IVRAHDDALABCHP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-methoxybenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-methoxybenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-methoxybenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3358308
• LogD (pH = 7.4): 1.3359727
• Log P: 1.3359745
• 摩尔折射率: 98.2365 cm^3
• 极化性: 37.57957 Å^3
• 极化表面积: 62.74 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: 0.64
• LOG S: -2.46
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4