(2R)-2-amino-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide

• ChemBase编号: 841007
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c12n(nc(c1)CNC(=O)[C@H](N)COC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COC[C@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)N
• InChI: InChI=1S/C17H27N5O3/c1-25-11-15(18)16(23)19-9-13-8-14-10-21(6-3-7-22(14)20-13)17(24)12-4-2-5-12/h8,12,15H,2-7,9-11,18H2,1H3,(H,19,23)/t15-/m1/s1
• InChIKey: SRKBQAVLIXOZNL-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide
• IUPAC传统名: (2R)-2-amino-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide
• 别名: N~1~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-O-methyl-D-serinamide

理论计算性质

JChem

• Acid pKa: 13.379761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3092318
• LogD (pH = 7.4): -1.634025
• Log P: -1.1308644
• 摩尔折射率: 104.0929 cm^3
• 极化性: 36.138027 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.27
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6