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

• ChemBase编号: 415329
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)C(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CC(c1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H23N5OS/c1-12(2)16-5-17(20-10-19-16)22-6-13-3-4-15(8-22)23(18(13)24)7-14-9-25-11-21-14/h5,9-13,15H,3-4,6-8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XWGLTQJRUKDSTM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(propan-2-yl)pyrimidin-4-yl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-isopropylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(6-isopropylpyrimidin-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9977692
• LogD (pH = 7.4): 2.3426728
• Log P: 2.3495367
• 摩尔折射率: 98.1008 cm^3
• 极化性: 37.00086 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.52
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4