(3R,5S)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 707920
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nc(cc(n2)C)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-13-9-14(2)23-17(22-13)5-6-21-18(25)15-10-16(12-20-11-15)19(26)24-7-3-4-8-24/h9,15-16,20H,3-8,10-12H2,1-2H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: YZVUNWYITZXZNQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.460418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3702683
• LogD (pH = 7.4): -1.8212368
• Log P: -0.26005572
• 摩尔折射率: 99.5527 cm^3
• 极化性: 38.507 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.08
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5