(1S,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 668705
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H24N4OS/c1-11-12(2)25-18-16(11)17(20-10-21-18)22-8-14-5-6-15(9-22)23(19(14)24)7-13-3-4-13/h10,13-15H,3-9H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZNROSTPICAYTNO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6864967
• LogD (pH = 7.4): 3.6931672
• Log P: 3.6932528
• 摩尔折射率: 100.3413 cm^3
• 极化性: 37.996567 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3