(2S,4R)-4-amino-N-ethyl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 849427
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cnn(c1C)CC)N
• InChI: InChI=1S/C13H23N5O3S/c1-4-15-13(19)11-6-10(14)8-18(11)22(20,21)12-7-16-17(5-2)9(12)3/h7,10-11H,4-6,8,14H2,1-3H3,(H,15,19)/t10-,11+/m1/s1
• InChIKey: UEQSUEWRQQRPKU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.784209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.308426
• LogD (pH = 7.4): -3.0853972
• Log P: -1.3744429
• 摩尔折射率: 94.6248 cm^3
• 极化性: 32.77449 Å^3
• 极化表面积: 110.32 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.43
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4