N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 632093
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H32N4O/c1-21(2)16-5-4-15(19(21)12-16)8-10-23-20(26)7-6-17-13-18-14-22-9-3-11-25(18)24-17/h4,13,16,19,22H,3,5-12,14H2,1-2H3,(H,23,26)/t16-,19-/m0/s1
• InChIKey: OJHNRZYDAAMAIB-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.874443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4268506
• LogD (pH = 7.4): 0.19457544
• Log P: 1.4689856
• 摩尔折射率: 116.1777 cm^3
• 极化性: 40.506756 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6