(3S,4S)-1-(1,4-dithiepan-6-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 488960
• 分子式: C18H28N4OS2
• 平均质量: 380.57112
• 单一同位素质量: 380.17045354
• SMILES: N1(C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)C1CSCCSC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)C1CSCCSC1
• InChI: InChI=1S/C18H28N4OS2/c23-17-12-22(15-13-24-9-10-25-14-15)11-16(17)20-5-7-21(8-6-20)18-3-1-2-4-19-18/h1-4,15-17,23H,5-14H2/t16-,17-/m0/s1
• InChIKey: ZJZMZWCCGRTRKL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1,4-dithiepan-6-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1,4-dithiepan-6-yl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0600731
• LogD (pH = 7.4): -0.11465025
• Log P: 1.5353556
• 摩尔折射率: 108.7355 cm^3
• 极化性: 42.120113 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.65
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3