(2S,4S)-4-amino-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 462635
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H28N4O4/c1-12(2)20-17(23)16-8-14(19)9-22(16)18(24)13-7-15(26-11-13)10-21-3-5-25-6-4-21/h7,11-12,14,16H,3-6,8-10,19H2,1-2H3,(H,20,23)/t14-,16-/m0/s1
• InChIKey: VXWDDDXHDVDPSB-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[5-(morpholin-4-ylmethyl)-3-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.640867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.183461
• LogD (pH = 7.4): -2.6580882
• Log P: -0.9143447
• 摩尔折射率: 97.1705 cm^3
• 极化性: 37.51802 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.11
• LOG S: -1.36
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 5