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

• ChemBase编号: 579229
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H30N4O2/c1-20-6-3-7-21(9-8-20)11-15-10-16(14-23)13-22(12-15)18(24)17-4-2-5-19-17/h2,4-5,15-16,19,23H,3,6-14H2,1H3/t15-,16+/m1/s1
• InChIKey: JVQOIESSOMAWJJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.750723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0182924
• LogD (pH = 7.4): -2.5260944
• Log P: -0.32298267
• 摩尔折射率: 96.9534 cm^3
• 极化性: 37.030075 Å^3
• 极化表面积: 62.81 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: 2
• Log P: -1.92
• LOG S: -1.31
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4