methyl 5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 441537
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)[C@@]12CC[C@@H](C1)C(C2=C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-19(2,3)14-6-7-20(13,11-14)18(25)22-8-5-9-23-15(12-22)10-16(21-23)17(24)26-4/h10,14H,1,5-9,11-12H2,2-4H3/t14-,20-/m0/s1
• InChIKey: RBSANZBKIAZOOW-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1418366
• LogD (pH = 7.4): 2.1418407
• Log P: 2.1418407
• 摩尔折射率: 109.4009 cm^3
• 极化性: 37.988815 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.59
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3