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

• ChemBase编号: 864984
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C(C)C)C1)C(=O)c1cnc(nc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1)C)NC(=O)C(C)C)CC
• InChI: InChI=1S/C19H29N5O3/c1-6-23(7-2)19(27)16-8-15(22-17(25)12(3)4)11-24(16)18(26)14-9-20-13(5)21-10-14/h9-10,12,15-16H,6-8,11H2,1-5H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: HZHYNZGACLGBTC-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10550035
• LogD (pH = 7.4): 0.10551837
• Log P: 0.10551861
• 摩尔折射率: 102.3228 cm^3
• 极化性: 38.820988 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.87
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6