(2S,4R)-4-butanamido-N,N-diethyl-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 408875
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1cncnc1C)C(=O)N(CC)CC
• InChI: InChI=1S/C19H29N5O3/c1-5-8-17(25)22-14-9-16(19(27)23(6-2)7-3)24(11-14)18(26)15-10-20-12-21-13(15)4/h10,12,14,16H,5-9,11H2,1-4H3,(H,22,25)/t14-,16+/m1/s1
• InChIKey: XZOAUWOTDXDYMS-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-butanamido-N,N-diethyl-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-butanamido-N,N-diethyl-1-(4-methylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(butyrylamino)-N,N-diethyl-1-[(4-methylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -2.18
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -1.25

JChem

• 摩尔折射率: 102.3164 cm^3
• 极化性: 38.820194 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.187648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36178982
• LogD (pH = 7.4): -0.36176804
• Log P: -0.36176777