N-[(3S,5S)-1-methyl-5-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 839180
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccncc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N5O3/c1-21-12-14(20-17(24)22-6-8-25-9-7-22)10-15(21)16(23)19-11-13-2-4-18-5-3-13/h2-5,14-15H,6-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: QCKWXLXIMNMNEM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-methyl-5-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-methyl-5-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidin-3-yl]morpholine-4-carboxamide
• 别名: N-((3S,5S)-1-methyl-5-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.51918
• LogD (pH = 7.4): -1.3925171
• Log P: -1.330986
• 摩尔折射率: 92.4974 cm^3
• 极化性: 35.882088 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.59
• LOG S: -0.39
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4