N-[(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 682643
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(ncc(CN2C[C@@H](NC(=O)C)[C@@H](C2)CCC)cn1)N1CCOCC1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-4-16-12-22(13-17(16)21-14(2)24)11-15-9-19-18(20-10-15)23-5-7-25-8-6-23/h9-10,16-17H,3-8,11-13H2,1-2H3,(H,21,24)/t16-,17-/m1/s1
• InChIKey: MIBHQSNXXFXJML-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.20443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2979146
• LogD (pH = 7.4): 0.41167757
• Log P: 0.8979872
• 摩尔折射率: 98.2927 cm^3
• 极化性: 37.438343 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.5
• LOG S: -2.16
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6