(2S,4R)-4-amino-N-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 861960
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)n[nH]c2c1CCCC2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H25N5O2/c1-9(2)18-15(22)13-7-10(17)8-21(13)16(23)14-11-5-3-4-6-12(11)19-20-14/h9-10,13H,3-8,17H2,1-2H3,(H,18,22)(H,19,20)/t10-,13+/m1/s1
• InChIKey: WOGBNELQLACBFY-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87066
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7307446
• LogD (pH = 7.4): -1.5286567
• Log P: 0.2088945
• 摩尔折射率: 87.9915 cm^3
• 极化性: 33.23571 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.75
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3