3-methoxy-N-[(3S,5S)-1-methyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]propanamide

• ChemBase编号: 379265
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)CCOC)C)N1CCN(c2ncccn2)CC1
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H28N6O3/c1-22-13-14(21-16(25)4-11-27-2)12-15(22)17(26)23-7-9-24(10-8-23)18-19-5-3-6-20-18/h3,5-6,14-15H,4,7-13H2,1-2H3,(H,21,25)/t14-,15-/m0/s1
• InChIKey: HMJZZONVLMOANL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[(3S,5S)-1-methyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-methoxy-N-[(3S,5S)-1-methyl-5-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]propanamide
• 别名: 3-methoxy-N-{(3S,5S)-1-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.279124
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4455726
• LogD (pH = 7.4): -1.0930418
• Log P: -0.95301014
• 摩尔折射率: 101.7055 cm^3
• 极化性: 38.6962 Å^3
• 极化表面积: 90.9 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: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.55
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6