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

• ChemBase编号: 559158
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: N1(C(=O)N2CCCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)N1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c21-15-12-3-4-14(20(15)8-13-10-23-11-17-13)9-19(7-12)16(22)18-5-1-2-6-18/h10-12,14H,1-9H2/t12-,14+/m0/s1
• InChIKey: SPOYRHFCVBDOPT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrrolidine-1-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyrrolidine-1-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(pyrrolidin-1-ylcarbonyl)-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): 0.15893139
• LogD (pH = 7.4): 0.15907359
• Log P: 0.15907541
• 摩尔折射率: 87.1139 cm^3
• 极化性: 33.48233 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.18
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2