(1S,5R)-6-(cyclobutylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 760991
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncn3)[nH]cc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H23N5O/c24-18-13-4-5-14(23(18)8-12-2-1-3-12)10-22(9-13)17-15-6-7-19-16(15)20-11-21-17/h6-7,11-14H,1-5,8-10H2,(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: OZYFRYLUDZABMQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.56171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7096944
• LogD (pH = 7.4): 2.0112338
• Log P: 2.2012765
• 摩尔折射率: 92.5912 cm^3
• 极化性: 35.342438 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3