(2S,4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 373360
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1sccc1)C1CCN(CC1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)Cc1cccs1
• InChI: InChI=1S/C19H30N4O2S/c1-3-20-19(25)17-11-14(21-18(24)12-16-5-4-10-26-16)13-23(17)15-6-8-22(2)9-7-15/h4-5,10,14-15,17H,3,6-9,11-13H2,1-2H3,(H,20,25)(H,21,24)/t14-,17-/m0/s1
• InChIKey: NQIMROXEHKEMTD-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[(2-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.225886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4159164
• LogD (pH = 7.4): -1.2580221
• Log P: 0.39774245
• 摩尔折射率: 104.3086 cm^3
• 极化性: 40.626846 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.4
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6