1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 836724
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(C(=O)COC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: COCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• InChI: InChI=1S/C14H26N2O3/c1-19-11-14(18)16-8-12(13(9-16)10-17)7-15-5-3-2-4-6-15/h12-13,17H,2-11H2,1H3/t12-,13-/m1/s1
• InChIKey: MTWRGAGDBMYMIB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
• 别名: [(3R*,4R*)-1-(methoxyacetyl)-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1852584
• LogD (pH = 7.4): -2.7713578
• Log P: -0.8524457
• 摩尔折射率: 74.7255 cm^3
• 极化性: 29.121098 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5