(2S,4R)-4-amino-N-methyl-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 457925
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCn1nc(c(c1C)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1nc(c(c1C)C)C)N
• InChI: InChI=1S/C15H25N5O2/c1-9-10(2)18-20(11(9)3)6-5-14(21)19-8-12(16)7-13(19)15(22)17-4/h12-13H,5-8,16H2,1-4H3,(H,17,22)/t12-,13+/m1/s1
• InChIKey: IRQNGVAWFAXYIE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[3-(trimethylpyrazol-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.226632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.083653
• LogD (pH = 7.4): -2.8792012
• Log P: -1.1412445
• 摩尔折射率: 95.2086 cm^3
• 极化性: 32.24337 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.37
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4