(1S,5R)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 748304
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2nc3c(cn2)ccc(c3)F)CC1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(nc2)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H26FN5O/c1-25-18-5-3-15(20(25)28)12-27(13-18)17-6-8-26(9-7-17)21-23-11-14-2-4-16(22)10-19(14)24-21/h2,4,10-11,15,17-18H,3,5-9,12-13H2,1H3/t15-,18+/m0/s1
• InChIKey: BRODDZHYZQPQEL-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-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): -1.2551231
• LogD (pH = 7.4): 0.01981517
• Log P: 2.1390703
• 摩尔折射率: 106.3873 cm^3
• 极化性: 41.327374 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2