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

• ChemBase编号: 526483
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C19H30N2O4/c1-24-14-17-6-7-18(25-17)19(23)21-11-15(16(12-21)13-22)10-20-8-4-2-3-5-9-20/h6-7,15-16,22H,2-5,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: GFGZBMDGXDBRIE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[5-(methoxymethyl)-2-furoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9426608
• LogD (pH = 7.4): -1.7822572
• Log P: 0.4764434
• 摩尔折射率: 97.3791 cm^3
• 极化性: 37.21573 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.55
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6