(2S,4S)-4-amino-1-(cyclohex-1-ene-1-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 711824
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)C1=CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C1=CCCCC1)N)CC
• InChI: InChI=1S/C16H27N3O2/c1-3-18(4-2)16(21)14-10-13(17)11-19(14)15(20)12-8-6-5-7-9-12/h8,13-14H,3-7,9-11,17H2,1-2H3/t13-,14-/m0/s1
• InChIKey: AJJVFNHADQJBBE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(cyclohex-1-ene-1-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(cyclohex-1-ene-1-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(cyclohex-1-en-1-ylcarbonyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.394411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3635054
• LogD (pH = 7.4): -1.1614426
• Log P: 0.5761368
• 摩尔折射率: 83.7965 cm^3
• 极化性: 32.445015 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.72
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4