[(3S,5R)-1-(2,5-dimethylfuran-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 453377
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)c(oc(c1)C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H33N3O3/c1-15-9-19(16(2)26-15)20(25)23-12-17(10-18(13-23)14-24)11-22-6-4-5-21(3)7-8-22/h9,17-18,24H,4-8,10-14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: ZDDSBIJRWJNHFI-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,5-dimethylfuran-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,5-dimethylfuran-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(2,5-dimethyl-3-furoyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4555387
• LogD (pH = 7.4): -1.9281697
• Log P: 0.21650027
• 摩尔折射率: 105.1299 cm^3
• 极化性: 39.723263 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.88
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4