[(3R,4R)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 693546
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C20H34N4O3/c1-21(2)14-18-5-6-19(27-18)20(26)24-12-16(17(13-24)15-25)11-23-8-4-7-22(3)9-10-23/h5-6,16-17,25H,4,7-15H2,1-3H3/t16-,17-/m1/s1
• InChIKey: UIJAKLSOGBMVKT-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4996753
• LogD (pH = 7.4): -3.2666032
• Log P: -0.84579206
• 摩尔折射率: 108.5272 cm^3
• 极化性: 41.401196 Å^3
• 极化表面积: 63.4 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.63
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6