(3R,5S)-N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 762775
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2c(cc(nc2)C)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H28N4O2/c1-13-7-14(2)21-11-17(13)12-22-18(24)15-8-16(10-20-9-15)19(25)23-5-3-4-6-23/h7,11,15-16,20H,3-6,8-10,12H2,1-2H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: SDCWSGZDSCXBPY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.480229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8002079
• LogD (pH = 7.4): -1.563529
• Log P: 0.029324291
• 摩尔折射率: 96.9711 cm^3
• 极化性: 37.543648 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4