[(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 559593
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C19H34N2O3/c1-24-15-19(7-6-8-19)18(23)21-12-16(17(13-21)14-22)11-20-9-4-2-3-5-10-20/h16-17,22H,2-15H2,1H3/t16-,17-/m1/s1
• InChIKey: OGADUOHENIGZJO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-(1-azepanylmethyl)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5280795
• LogD (pH = 7.4): -1.4578097
• Log P: 0.908979
• 摩尔折射率: 95.9002 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6