(2S,4S)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 836887
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1cnc(nc1)C(C)(C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C17H29N5O/c1-11(2)21-15(23)14-6-13(18)10-22(14)9-12-7-19-16(20-8-12)17(3,4)5/h7-8,11,13-14H,6,9-10,18H2,1-5H3,(H,21,23)/t13-,14-/m0/s1
• InChIKey: DKQGPRFRBSGGFN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.831197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8266122
• LogD (pH = 7.4): -0.6228645
• Log P: 1.3263441
• 摩尔折射率: 91.8244 cm^3
• 极化性: 35.929848 Å^3
• 极化表面积: 84.14 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: 0.74
• LOG S: -2.16
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5