(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 420517
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C1(=O)N(CCNC(=O)[C@@H]2C[C@H](C(=O)Nc3cnc(cc3)C)CNC2)CCN1
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C18H26N6O3/c1-12-2-3-15(11-22-12)23-17(26)14-8-13(9-19-10-14)16(25)20-4-6-24-7-5-21-18(24)27/h2-3,11,13-14,19H,4-10H2,1H3,(H,20,25)(H,21,27)(H,23,26)/t13-,14+/m1/s1
• InChIKey: CXYODUTVDWCIKN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.789496
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.0057516
• LogD (pH = 7.4): -3.4167652
• Log P: -1.8563309
• 摩尔折射率: 100.3327 cm^3
• 极化性: 38.17517 Å^3
• 极化表面积: 115.46 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: 5
• 质子供体: 4
• Log P: -0.79
• LOG S: -2.56
• 极化表面积: 115.46 Å^2
• 可自由旋转的化学键: 6