(2S,4S)-4-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 534660
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)[C@H]1N(C[C@H](C1)N)C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H27N5O/c1-20-9-11(17)8-15(20)16(22)21(2)10-14-12-6-4-3-5-7-13(12)18-19-14/h11,15H,3-10,17H2,1-2H3,(H,18,19)/t11-,15-/m0/s1
• InChIKey: LESZFRABVMBQEQ-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.71971
• LogD (pH = 7.4): -1.502007
• Log P: 0.44278216
• 摩尔折射率: 87.8425 cm^3
• 极化性: 33.721783 Å^3
• 极化表面积: 78.25 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: 2
• Log P: 0.62
• LOG S: -1.96
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3