(3S,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 393605
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(ncc(s1)CN1C[C@H](N2CCN(c3c(OC)cccc3)CC2)[C@H](C1)O)c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-31-24-10-6-5-9-21(24)28-11-13-29(14-12-28)22-17-27(18-23(22)30)16-20-15-26-25(32-20)19-7-3-2-4-8-19/h2-10,15,22-23,30H,11-14,16-18H2,1H3/t22-,23-/m0/s1
• InChIKey: VWEDPFFMIYSMAS-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.18476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8679832
• LogD (pH = 7.4): 2.6448004
• Log P: 3.5877652
• 摩尔折射率: 139.3894 cm^3
• 极化性: 50.42282 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.9
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5