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

• ChemBase编号: 408095
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)OC(C)C)N)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-12(2)26-17-8-16(21-19(20)22-17)23-10-14-6-7-15(11-23)24(18(14)25)9-13-4-3-5-13/h8,12-15H,3-7,9-11H2,1-2H3,(H2,20,21,22)/t14-,15+/m0/s1
• InChIKey: TVCZGWYWFNJDFO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-isopropoxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-isopropoxy-4-pyrimidinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.34339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.534149
• LogD (pH = 7.4): 2.6929953
• Log P: 2.7950819
• 摩尔折射率: 102.1426 cm^3
• 极化性: 38.16108 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.26
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5