(2S,4S)-4-amino-N,N-diethyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 643841
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(oc2c1cccc2)CC)CN1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c(CC)oc2c1cccc2)N)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-18-16(15-9-7-8-10-19(15)25-18)13-23-12-14(21)11-17(23)20(24)22(5-2)6-3/h7-10,14,17H,4-6,11-13,21H2,1-3H3/t14-,17-/m0/s1
• InChIKey: FCUVCHRLISBJDY-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.635521
• LogD (pH = 7.4): 0.0069286707
• Log P: 1.9910328
• 摩尔折射率: 100.5746 cm^3
• 极化性: 40.273888 Å^3
• 极化表面积: 62.71 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.74
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6