(2S,4S)-4-cyclobutaneamido-1-(2,6-dimethylpyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 416550
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(C)nc(n1)C)NC(=O)C1CCC1
• InChI: InChI=1S/C19H27N5O3/c1-4-20-18(26)16-9-14(23-17(25)13-6-5-7-13)10-24(16)19(27)15-8-11(2)21-12(3)22-15/h8,13-14,16H,4-7,9-10H2,1-3H3,(H,20,26)(H,23,25)/t14-,16-/m0/s1
• InChIKey: DEAUMCGTQSCPEQ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclobutaneamido-1-(2,6-dimethylpyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclobutaneamido-1-(2,6-dimethylpyrimidine-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclobutylcarbonyl)amino]-1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.752636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.057694986
• LogD (pH = 7.4): 0.057792254
• Log P: 0.057793513
• 摩尔折射率: 99.6958 cm^3
• 极化性: 38.033833 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.09
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5