(1S,5R)-3-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 507901
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3nc(sc3)SCC)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C17H25N3O2S2/c1-3-7-20-14-6-5-12(16(20)22)9-19(10-14)15(21)8-13-11-24-17(18-13)23-4-2/h11-12,14H,3-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: KPUCHMBUHAMPKB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-6-propyl-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): 2.4985266
• LogD (pH = 7.4): 2.4985437
• Log P: 2.498544
• 摩尔折射率: 97.6649 cm^3
• 极化性: 37.95704 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6