1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 459256
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cccs1
• InChI: InChI=1S/C18H28N2O2S/c21-14-16-13-20(18(22)10-17-6-5-9-23-17)12-15(16)11-19-7-3-1-2-4-8-19/h5-6,9,15-16,21H,1-4,7-8,10-14H2/t15-,16-/m1/s1
• InChIKey: OTHOLNSBVBRUJS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(2-thienylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Log P: 1.5134656
• 摩尔折射率: 94.4849 cm^3
• 极化性: 36.660656 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9235921
• LogD (pH = 7.4): -0.85332304

Provided by Chembridge

• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1