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

• ChemBase编号: 741926
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H28N2O2S/c21-13-17-12-20(18(22)9-15-5-8-23-14-15)11-16(17)10-19-6-3-1-2-4-7-19/h5,8,14,16-17,21H,1-4,6-7,9-13H2/t16-,17-/m1/s1
• InChIKey: KNBIYQXKELWWNV-IAGOWNOFSA-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-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(3-thienylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0560315
• LogD (pH = 7.4): -0.9857625
• Log P: 1.3810263
• 摩尔折射率: 94.7008 cm^3
• 极化性: 36.658527 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• 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