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

• ChemBase编号: 440055
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)noc(c1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C18H30N4O3/c1-3-16-9-17(19-25-16)18(24)22-11-14(15(12-22)13-23)10-21-6-4-5-20(2)7-8-21/h9,14-15,23H,3-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: AOVQBSZOPUKWRG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8936856
• LogD (pH = 7.4): -2.3162286
• Log P: -0.29495713
• 摩尔折射率: 98.4598 cm^3
• 极化性: 37.101818 Å^3
• 极化表面积: 73.05 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: -1.63
• LOG S: -1.67
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5