methyl (2S,4R)-4-(dimethylamino)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase编号: 861900
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)C(=O)Cc1cn(c2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1cn(c2c1cccc2)C)N(C)C
• InChI: InChI=1S/C19H25N3O3/c1-20(2)14-10-17(19(24)25-4)22(12-14)18(23)9-13-11-21(3)16-8-6-5-7-15(13)16/h5-8,11,14,17H,9-10,12H2,1-4H3/t14-,17+/m1/s1
• InChIKey: LBLVLBAZPFUXNK-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[2-(1-methylindol-3-yl)acetyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(1-methyl-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2118882
• LogD (pH = 7.4): 0.56138456
• Log P: 1.3765217
• 摩尔折射率: 96.1491 cm^3
• 极化性: 38.473606 Å^3
• 极化表面积: 54.78 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.24
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5