(3S,4S)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 619522
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C19H29N5O3/c1-4-5-14-11-24(12-16(14)18(26)27)17(25)15-10-20-19(21-13(15)2)23-8-6-22(3)7-9-23/h10,14,16H,4-9,11-12H2,1-3H3,(H,26,27)/t14-,16-/m1/s1
• InChIKey: NWTUOJDBYUREBG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4440384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5493909
• LogD (pH = 7.4): -1.8754725
• Log P: -1.5508779
• 摩尔折射率: 103.9108 cm^3
• 极化性: 38.848858 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5