(2S,4R)-4-amino-N-(propan-2-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 547883
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H27N5O/c1-14(2)22-19(25)18-10-17(20)13-23(18)11-15-6-3-4-7-16(15)12-24-9-5-8-21-24/h3-9,14,17-18H,10-13,20H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: HMVUJBHAHLZBAX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-(propan-2-yl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.318352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1307096
• LogD (pH = 7.4): -0.8494159
• Log P: 1.0982498
• 摩尔折射率: 110.3493 cm^3
• 极化性: 38.59442 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6