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

• ChemBase编号: 840863
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C(=O)CCc2cscc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C19H30N2O2S/c22-14-18-13-21(19(23)6-5-16-7-10-24-15-16)12-17(18)11-20-8-3-1-2-4-9-20/h7,10,15,17-18,22H,1-6,8-9,11-14H2/t17-,18-/m1/s1
• InChIKey: AWLAYWRKPSKJHX-QZTJIDSGSA-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]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[3-(3-thienyl)propanoyl]-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): -1.611463
• LogD (pH = 7.4): -0.5411939
• Log P: 1.8255949
• 摩尔折射率: 99.3018 cm^3
• 极化性: 38.4988 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: 2.41
• LOG S: -3.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6