(1S,5R)-3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 479206
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)10-15-18-14(11-25-15)17(23)20-8-12-4-5-13(9-20)21(16(12)22)6-7-24-3/h11-13H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: XWNCUXSAEMBRRK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.35

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73793596
• LogD (pH = 7.4): 0.014521513
• Log P: 0.04113881
• 摩尔折射率: 96.2241 cm^3
• 极化性: 36.940075 Å^3
• 极化表面积: 65.98 Å^2