(2S,4S)-4-amino-N-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 579478
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)c2oc(cc2)CN2CCC(CC2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)CN1CCC(CC1)C)N
• InChI: InChI=1S/C18H28N4O3/c1-12-5-7-21(8-6-12)11-14-3-4-16(25-14)18(24)22-10-13(19)9-15(22)17(23)20-2/h3-4,12-13,15H,5-11,19H2,1-2H3,(H,20,23)/t13-,15-/m0/s1
• InChIKey: ATZSZPTZKOVEAU-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.725836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.775719
• LogD (pH = 7.4): -2.8149955
• Log P: -0.4118409
• 摩尔折射率: 95.4967 cm^3
• 极化性: 36.799694 Å^3
• 极化表面积: 91.81 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: -0.74
• LOG S: -2.42
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4