3-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 744179
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N[C@H]1C[C@H](N(C1)CCC)C(=O)NCC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C19H25ClN4O2/c1-3-9-24-11-12(10-15(24)18(25)21-4-2)22-19(26)17-16(20)13-7-5-6-8-14(13)23-17/h5-8,12,15,23H,3-4,9-11H2,1-2H3,(H,21,25)(H,22,26)/t12-,15-/m0/s1
• InChIKey: OZVIRGJWDQRKRD-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.313955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3051872
• LogD (pH = 7.4): 1.7782079
• Log P: 1.9800277
• 摩尔折射率: 102.9576 cm^3
• 极化性: 40.693752 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6