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

• ChemBase编号: 758984
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCN2C(=O)CCC2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C19H27N5O3/c1-13-4-5-16(12-22-13)23-19(27)15-9-14(10-20-11-15)18(26)21-6-8-24-7-2-3-17(24)25/h4-5,12,14-15,20H,2-3,6-11H2,1H3,(H,21,26)(H,23,27)/t14-,15+/m1/s1
• InChIKey: LRQXTZQPBQIOFV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.822579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4973545
• LogD (pH = 7.4): -2.9083683
• Log P: -1.3479335
• 摩尔折射率: 101.6236 cm^3
• 极化性: 38.856243 Å^3
• 极化表面积: 103.43 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: 3
• Log P: -0.77
• LOG S: -2.58
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6