4-[(3S,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 462550
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N1CCN(C=O)CCC1)c1ccccc1
• Canonical SMILES: O=CN1CCCN(CC1)[C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H23N3O4S/c20-13-17-7-4-8-18(10-9-17)15-11-19(12-16(15)21)24(22,23)14-5-2-1-3-6-14/h1-3,5-6,13,15-16,21H,4,7-12H2/t15-,16-/m0/s1
• InChIKey: QXJSONYJRGGJPO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-[(3S,4S)-1-(benzenesulfonyl)-4-hydroxypyrrolidin-3-yl]-1,4-diazepane-1-carbaldehyde
• 别名: 4-[(3S*,4S*)-4-hydroxy-1-(phenylsulfonyl)-3-pyrrolidinyl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 14.13222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5394067
• LogD (pH = 7.4): -0.6506636
• Log P: -0.6115446
• 摩尔折射率: 90.3883 cm^3
• 极化性: 35.96618 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.24
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2