(1S,5R)-6-methyl-3-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 468720
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C16H23N5O/c1-17-14-12-4-3-5-13(12)18-16(19-14)21-8-10-6-7-11(9-21)20(2)15(10)22/h10-11H,3-9H2,1-2H3,(H,17,18,19)/t10-,11+/m0/s1
• InChIKey: JMQMYNYHDGPTEP-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-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: 1
• LogD (pH = 5.5): -0.0067709135
• LogD (pH = 7.4): 1.3077499
• Log P: 1.5430722
• 摩尔折射率: 87.6063 cm^3
• 极化性: 31.798294 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.78
• LOG S: -3.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2