(1S,5R)-6-(cyclopropylmethyl)-3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 834853
• 分子式: C17H24FN5O
• 平均质量: 333.4037632
• 单一同位素质量: 333.19648863
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)ncc(c1N(C)C)F
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H24FN5O/c1-21(2)15-14(18)7-19-17(20-15)22-9-12-5-6-13(10-22)23(16(12)24)8-11-3-4-11/h7,11-13H,3-6,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: QGCPNGWRADPUNQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-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): 2.0889401
• LogD (pH = 7.4): 2.2180703
• Log P: 2.2200158
• 摩尔折射率: 91.5421 cm^3
• 极化性: 33.504875 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.53
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4