(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 678456
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)N(C)C
• InChI: InChI=1S/C22H26N4O2/c1-25(2)18-12-19(14-27)26(13-18)22(28)23-17-9-7-15(8-10-17)21-11-16-5-3-4-6-20(16)24-21/h3-11,18-19,24,27H,12-14H2,1-2H3,(H,23,28)/t18-,19+/m1/s1
• InChIKey: TYFKSLHNBONQPQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.26077
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.546292
• LogD (pH = 7.4): 1.2053275
• Log P: 2.3272626
• 摩尔折射率: 112.0395 cm^3
• 极化性: 45.00374 Å^3
• 极化表面积: 71.6 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: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 71.6 Å^2
• 可自由旋转的化学键: 4