1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 521328
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CCc2cscc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)5-4-15-6-9-23-14-15)11-16(17)10-19-7-2-1-3-8-19/h6,9,14,16-17,21H,1-5,7-8,10-13H2/t16-,17-/m1/s1
• InChIKey: URQKSLAUVIZEGU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[3-(3-thienyl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.951787
• LogD (pH = 7.4): -0.5378863
• Log P: 1.3810263
• 摩尔折射率: 94.7008 cm^3
• 极化性: 36.659454 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6