(2S,4R)-4-amino-1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 557223
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C18H32N6O2/c1-12(2)20-17(25)16-9-14(19)10-24(16)11-15-13(3)21-22(4)18(15)23-5-7-26-8-6-23/h12,14,16H,5-11,19H2,1-4H3,(H,20,25)/t14-,16+/m1/s1
• InChIKey: JYLLVWVXRXWZDZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.377923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5628357
• LogD (pH = 7.4): -2.454792
• Log P: -0.5160187
• 摩尔折射率: 113.0846 cm^3
• 极化性: 39.24277 Å^3
• 极化表面积: 88.65 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.99
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 5