N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 525546
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N[C@H]1C[C@H](N(C1)CC=C)C(=O)NCC
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-5-11-25-13-15(12-18(25)20(26)22-6-2)23-21(27)19-14(3)16-9-7-8-10-17(16)24(19)4/h5,7-10,15,18H,1,6,11-13H2,2-4H3,(H,22,26)(H,23,27)/t15-,18-/m0/s1
• InChIKey: WUEBFFLGWNWVQM-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-1,3-dimethylindole-2-carboxamide
• 别名: N-{(3S,5S)-1-allyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1,3-dimethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.563881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0568953
• LogD (pH = 7.4): 1.9277759
• Log P: 1.9649999
• 摩尔折射率: 107.9808 cm^3
• 极化性: 42.082138 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6