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

• ChemBase编号: 862567
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCCCOC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCCCCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H27N3O3S/c1-24-8-4-2-3-5-17(22)20-9-14-6-7-16(11-20)21(18(14)23)10-15-12-25-13-19-15/h12-14,16H,2-11H2,1H3/t14-,16+/m0/s1
• InChIKey: ABTZWAAEENGQOR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-methoxyhexanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-methoxyhexanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-methoxyhexanoyl)-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): 0.88001704
• LogD (pH = 7.4): 0.88015926
• Log P: 0.88016105
• 摩尔折射率: 96.2126 cm^3
• 极化性: 37.433502 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.28
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8