3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide

• ChemBase编号: 775891
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: c12n(nc(c1)CNC(=O)CCN1[C@@H]3C[C@H](C1)CC3)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C23H37N5O/c29-23(9-12-27-16-18-7-8-21(27)13-18)24-15-19-14-22-17-26(10-4-11-28(22)25-19)20-5-2-1-3-6-20/h14,18,20-21H,1-13,15-17H2,(H,24,29)/t18-,21+/m1/s1
• InChIKey: FJZADPZBSHZESQ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• 别名: 3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.55818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.109001
• LogD (pH = 7.4): -1.2412503
• Log P: 1.9063804
• 摩尔折射率: 127.3678 cm^3
• 极化性: 45.227478 Å^3
• 极化表面积: 53.4 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: 1.98
• LOG S: -3.8
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6