1-cyclohexyl-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 404550
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O4/c27-20-7-6-19(24-20)22(29)25-12-18(30-15-16-8-10-23-11-9-16)13-26(21(28)14-25)17-4-2-1-3-5-17/h8-11,17-19H,1-7,12-15H2,(H,24,27)/t18?,19-/m0/s1
• InChIKey: MGXHXXYTLMUJDZ-GGYWPGCISA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.228357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.087958016
• LogD (pH = 7.4): 0.014882093
• Log P: 0.016470483
• 摩尔折射率: 109.6182 cm^3
• 极化性: 42.91154 Å^3
• 极化表面积: 91.84 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: 2.06
• LOG S: -0.71
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5