[(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-ethylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 736382
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C(=O)c2sc(cc2)CC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C19H30N2O2S/c1-2-17-7-8-18(24-17)19(23)21-12-15(16(13-21)14-22)11-20-9-5-3-4-6-10-20/h7-8,15-16,22H,2-6,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: YANBDHBEZCABLA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-ethylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(5-ethylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(5-ethyl-2-thienyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8027984
• LogD (pH = 7.4): 0.3230439
• Log P: 2.6237297
• 摩尔折射率: 100.0138 cm^3
• 极化性: 38.223106 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: 2.53
• LOG S: -3.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5