(2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 711365
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)CN1CCOc2c(C1)cccc2)N)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(26)17-11-16(21)13-24(17)19(25)14-22-9-10-27-18-8-6-5-7-15(18)12-22/h5-8,16-17H,3-4,9-14,21H2,1-2H3/t16-,17-/m0/s1
• InChIKey: GSJUUBZDIITYJM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.405329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.715182
• LogD (pH = 7.4): -1.8588043
• Log P: -0.10097772
• 摩尔折射率: 104.2542 cm^3
• 极化性: 40.80053 Å^3
• 极化表面积: 79.11 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5