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

• ChemBase编号: 601044
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)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([nH]1)CC
• InChI: InChI=1S/C19H32N4O2/c1-3-17-5-6-18(20-17)19(25)23-12-15(16(13-23)14-24)11-22-8-4-7-21(2)9-10-22/h5-6,15-16,20,24H,3-4,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: VEBWOTWAEXQZKD-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6959927
• LogD (pH = 7.4): -2.169664
• Log P: -0.04546761
• 摩尔折射率: 102.0261 cm^3
• 极化性: 38.79204 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -1.32
• LOG S: -1.92
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 5