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

• ChemBase编号: 355283
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NC(C)C)CC1CCC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C20H31N5O/c1-14(2)23-20-21-8-16(9-22-20)10-24-12-17-6-7-18(13-24)25(19(17)26)11-15-4-3-5-15/h8-9,14-15,17-18H,3-7,10-13H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
• InChIKey: GVAYFNUVDSWCBT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26448837
• LogD (pH = 7.4): 1.7122399
• Log P: 1.898895
• 摩尔折射率: 104.6599 cm^3
• 极化性: 39.689014 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6