4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one

• ChemBase编号: 435713
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)[C@H]2N(C(=O)C)CCC2)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C25H35N3O4/c1-19(29)27-14-8-13-23(27)25(31)26-15-22(32-18-20-9-4-2-5-10-20)16-28(24(30)17-26)21-11-6-3-7-12-21/h2,4-5,9-10,21-23H,3,6-8,11-18H2,1H3/t22?,23-/m0/s1
• InChIKey: PFIMKUDILQVTCA-WCSIJFPASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one
• 别名: 4-(1-acetyl-L-prolyl)-6-(benzyloxy)-1-cyclohexyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.293491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6366135
• LogD (pH = 7.4): 1.6366135
• Log P: 1.6366135
• 摩尔折射率: 121.3175 cm^3
• 极化性: 47.46039 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.11
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5