[(3R,4R)-1-(5-methoxyfuran-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 427377
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)c2oc(cc2)OC)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)OC
• InChI: InChI=1S/C18H29N3O4/c1-19-6-3-7-20(9-8-19)10-14-11-21(12-15(14)13-22)18(23)16-4-5-17(24-2)25-16/h4-5,14-15,22H,3,6-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: YEMAJZYWNVYGCI-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methoxyfuran-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methoxyfuran-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-methoxy-2-furoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-pyrrolidinyl}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): -4.383693
• LogD (pH = 7.4): -2.8136528
• Log P: -0.77557015
• 摩尔折射率: 95.8235 cm^3
• 极化性: 36.903057 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.25
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5