(2S)-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxy-2-(methylamino)propanamide

• ChemBase编号: 618383
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](NC)CO)CCCN(C2)C1CCCCC1
• Canonical SMILES: CN[C@H](C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CO
• InChI: InChI=1S/C18H31N5O2/c1-19-17(13-24)18(25)20-11-14-10-16-12-22(8-5-9-23(16)21-14)15-6-3-2-4-7-15/h10,15,17,19,24H,2-9,11-13H2,1H3,(H,20,25)/t17-/m0/s1
• InChIKey: JNSBLISRIPYLSY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxy-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxy-2-(methylamino)propanamide
• 别名: N~1~-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N~2~-methyl-L-serinamide

理论计算性质

JChem

• Acid pKa: 13.572782
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.2613955
• LogD (pH = 7.4): -1.7741101
• Log P: 0.0066008475
• 摩尔折射率: 108.8591 cm^3
• 极化性: 38.104618 Å^3
• 极化表面积: 82.42 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: 3
• Log P: -0.14
• LOG S: -2.94
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6