3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 399060
• 分子式: C18H29ClN4O3
• 平均质量: 384.90086
• 单一同位素质量: 384.19281849
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H29ClN4O3/c1-21-5-2-6-22(8-7-21)10-14-11-23(12-15(14)13-24)18(25)4-3-16-9-17(19)20-26-16/h9,14-15,24H,2-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: KRQSIJDFZQRYTO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0286613
• LogD (pH = 7.4): -2.488374
• Log P: -0.38984162
• 摩尔折射率: 103.7081 cm^3
• 极化性: 39.372112 Å^3
• 极化表面积: 73.05 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: -0.51
• LOG S: -2.88
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6