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

• ChemBase编号: 461370
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)N)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O/c19-15-8-16(22-18(20)21-15)23-10-13-6-7-14(11-23)24(17(13)25)9-12-4-2-1-3-5-12/h1-5,8,13-14H,6-7,9-11H2,(H4,19,20,21,22)/t13-,14+/m0/s1
• InChIKey: LDFUQODHXXRPNQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(2,6-diaminopyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(2,6-diaminopyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(2,6-diamino-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.079113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3843091
• LogD (pH = 7.4): 1.6723287
• Log P: 1.8497714
• 摩尔折射率: 99.282 cm^3
• 极化性: 36.033077 Å^3
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3