[(3R,5R)-1-(2,5-dimethylfuran-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 849949
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(oc(c1)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H28N2O3/c1-13-7-17(14(2)23-13)18(22)20-10-15(8-16(11-20)12-21)9-19-5-3-4-6-19/h7,15-16,21H,3-6,8-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: NXBZPMPMIGQGNU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2,5-dimethylfuran-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2,5-dimethylfuran-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(2,5-dimethyl-3-furoyl)-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.668285
• LogD (pH = 7.4): -1.3782237
• Log P: 0.7152184
• 摩尔折射率: 91.7554 cm^3
• 极化性: 34.518677 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4