(1S,5R)-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 862121
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)N(C)C)Cc1ncsc1
• Canonical SMILES: CN(c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H24N6OS/c1-22(2)18-19-5-13(6-20-18)7-23-8-14-3-4-16(10-23)24(17(14)25)9-15-11-26-12-21-15/h5-6,11-12,14,16H,3-4,7-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XMDLPHUWXVNCHV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.584295
• LogD (pH = 7.4): 0.83108217
• Log P: 1.0003697
• 摩尔折射率: 102.4831 cm^3
• 极化性: 38.607502 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.52
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5