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

• ChemBase编号: 475788
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCC=C(C)C)Cc1ncsc1
• Canonical SMILES: CC(=CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C17H25N3OS/c1-13(2)4-3-7-19-8-14-5-6-16(10-19)20(17(14)21)9-15-11-22-12-18-15/h4,11-12,14,16H,3,5-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KACOEFWHCFMMHW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpent-3-en-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpent-3-en-1-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methylpent-3-en-1-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0096226
• LogD (pH = 7.4): 0.673944
• Log P: 2.0624843
• 摩尔折射率: 90.7048 cm^3
• 极化性: 34.918343 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5