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

• ChemBase编号: 479281
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)N)SC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CSc1nc(N)cc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C16H23N5OS/c1-23-16-18-13(17)6-14(19-16)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-3-10/h6,10-12H,2-5,7-9H2,1H3,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: YJIGXBCYFVPJAM-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[6-amino-2-(methylthio)-4-pyrimidinyl]-6-(cyclopropylmethyl)-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): 0.6457095
• LogD (pH = 7.4): 1.9841423
• Log P: 2.3630185
• 摩尔折射率: 94.6699 cm^3
• 极化性: 35.02765 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.92
• LOG S: -3.27
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4