1-[(3S,4S)-3-hydroxy-4-[4-(2-methylphenoxy)piperidin-1-yl]pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 357037
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1(C(=O)Cc2cscc2)C[C@H](N2CCC(Oc3c(C)cccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)Oc1ccccc1C)C(=O)Cc1ccsc1
• InChI: InChI=1S/C22H28N2O3S/c1-16-4-2-3-5-21(16)27-18-6-9-23(10-7-18)19-13-24(14-20(19)25)22(26)12-17-8-11-28-15-17/h2-5,8,11,15,18-20,25H,6-7,9-10,12-14H2,1H3/t19-,20-/m0/s1
• InChIKey: RFUTVCDQGMFHFE-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-[4-(2-methylphenoxy)piperidin-1-yl]pyrrolidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-[4-(2-methylphenoxy)piperidin-1-yl]pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (3S*,4S*)-4-[4-(2-methylphenoxy)-1-piperidinyl]-1-(3-thienylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2735982
• LogD (pH = 7.4): 1.9844786
• Log P: 2.4740298
• 摩尔折射率: 110.7952 cm^3
• 极化性: 43.171623 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.43
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5