1-{2-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 609271
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1[C@@H](C=CC[C@H]1CC=C)CC=C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc2n(n1)CCCN(C2)C(=O)C)CC=C
• InChI: InChI=1S/C21H28N4O2/c1-4-8-17-10-6-11-18(9-5-2)25(17)21(27)20-14-19-15-23(16(3)26)12-7-13-24(19)22-20/h4-6,10,14,17-18H,1-2,7-9,11-13,15H2,3H3/t17-,18-/m1/s1
• InChIKey: VHSSZHBCNUTLPZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 5-acetyl-2-{[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8653828
• LogD (pH = 7.4): 1.8653837
• Log P: 1.8653837
• 摩尔折射率: 119.3294 cm^3
• 极化性: 40.309647 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5