(3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 381901
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)C[C@@H]([C@H](C1)O)N(CCO)C
• Canonical SMILES: OCCN([C@H]1CN(C[C@@H]1O)C(=O)c1ccc(o1)Cn1ccnc1)C
• InChI: InChI=1S/C16H22N4O4/c1-18(6-7-21)13-9-20(10-14(13)22)16(23)15-3-2-12(24-15)8-19-5-4-17-11-19/h2-5,11,13-14,21-22H,6-10H2,1H3/t13-,14-/m0/s1
• InChIKey: PMNPLPDLBUYGGM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(2-hydroxyethyl)(methyl)amino]-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[(2-hydroxyethyl)(methyl)amino]-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.149547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.349981
• LogD (pH = 7.4): -2.1186466
• Log P: -1.3323852
• 摩尔折射率: 87.6374 cm^3
• 极化性: 33.219196 Å^3
• 极化表面积: 94.97 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: 2
• Log P: -2.19
• LOG S: -1.08
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 6