N-[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase编号: 578864
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncccc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-23-22(28)20-13-17(25-21(27)19-9-5-6-10-24-19)14-26(20)18-11-15-7-3-4-8-16(15)12-18/h3-10,17-18,20H,2,11-14H2,1H3,(H,23,28)(H,25,27)/t17-,20+/m1/s1
• InChIKey: ZFCAUAPKUJKYHU-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-{(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.564057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.017272428
• LogD (pH = 7.4): 1.5300856
• Log P: 1.7588574
• 摩尔折射率: 107.7347 cm^3
• 极化性: 41.39959 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5