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

• ChemBase编号: 324070
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H]1C[C@H](N(C1)CCOC)C(=O)NCC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O3/c1-3-20-19(25)17-11-14(12-23(17)8-9-26-2)21-18(24)16-10-13-6-4-5-7-15(13)22-16/h4-7,10,14,17,22H,3,8-9,11-12H2,1-2H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: BOTVNVKOVZHUDX-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.70905024
• LogD (pH = 7.4): 0.38165185
• Log P: 0.44967717
• 摩尔折射率: 99.9237 cm^3
• 极化性: 39.482624 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7