N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 467019
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nccnc2)C1)CCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C20H25N5O2/c1-2-22-20(27)18-12-16(24-19(26)17-13-21-9-10-23-17)14-25(18)11-8-15-6-4-3-5-7-15/h3-7,9-10,13,16,18H,2,8,11-12,14H2,1H3,(H,22,27)(H,24,26)/t16-,18+/m1/s1
• InChIKey: XXVJYNLJYWHEAF-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.600749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9682742
• LogD (pH = 7.4): 0.3231763
• Log P: 0.44152936
• 摩尔折射率: 102.598 cm^3
• 极化性: 39.480164 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.31
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7