(2S,4S)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 668190
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cn(c2c1ccc(c2)OC)C)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(c2c1ccc(c2)OC)C)N
• InChI: InChI=1S/C17H24N4O2/c1-19-17(22)16-6-12(18)10-21(16)9-11-8-20(2)15-7-13(23-3)4-5-14(11)15/h4-5,7-8,12,16H,6,9-10,18H2,1-3H3,(H,19,22)/t12-,16-/m0/s1
• InChIKey: JQIDYRFGAHJELF-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(6-methoxy-1-methylindol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.615894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0080433
• LogD (pH = 7.4): -1.6180006
• Log P: 0.33730048
• 摩尔折射率: 90.1123 cm^3
• 极化性: 36.233532 Å^3
• 极化表面积: 72.52 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.4
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 4