(1S,4S)-2-(3-chlorophenyl)-5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 779199
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)c1c2c(ncn1)CCC2
• Canonical SMILES: Clc1cccc(c1)N1[C@H]2C[C@@H](C1=O)N(C2)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H17ClN4O/c19-11-3-1-4-12(7-11)23-13-8-16(18(23)24)22(9-13)17-14-5-2-6-15(14)20-10-21-17/h1,3-4,7,10,13,16H,2,5-6,8-9H2/t13-,16-/m0/s1
• InChIKey: ARRJUPSGZKWUTH-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.205579
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7376118
• LogD (pH = 7.4): 2.9982448
• Log P: 3.0028675
• 摩尔折射率: 92.5473 cm^3
• 极化性: 34.74568 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2