N-cyclooctyl-2-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 635742
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(CC(=O)NC2CCCCCCC2)CCC1
• Canonical SMILES: O=C(CN1CCCN(CC1)[C@H]1COC[C@@H]1O)NC1CCCCCCC1
• InChI: InChI=1S/C19H35N3O3/c23-18-15-25-14-17(18)22-10-6-9-21(11-12-22)13-19(24)20-16-7-4-2-1-3-5-8-16/h16-18,23H,1-15H2,(H,20,24)/t17-,18-/m0/s1
• InChIKey: QJLHQTRNUNDRNU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: N-cyclooctyl-2-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}acetamide
• 别名: N-cyclooctyl-2-{4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.739474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5982509
• LogD (pH = 7.4): 0.17484084
• Log P: 0.8913051
• 摩尔折射率: 98.6305 cm^3
• 极化性: 39.115982 Å^3

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.1