(2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 666743
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C21H29N3O3/c1-11(2)23-21(26)17-8-16(22)9-24(17)18(25)7-15-10-27-20-14(5)12(3)6-13(4)19(15)20/h6,10-11,16-17H,7-9,22H2,1-5H3,(H,23,26)/t16-,17-/m0/s1
• InChIKey: YIASFNSISOAVMV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.173238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.957646
• LogD (pH = 7.4): 0.24414796
• Log P: 1.9820653
• 摩尔折射率: 105.1785 cm^3
• 极化性: 41.621273 Å^3
• 极化表面积: 88.57 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4