3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(isoquinolin-5-yl)urea

• ChemBase编号: 380044
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c2c(cncc2)ccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc2c1ccnc2)C
• InChI: InChI=1S/C17H22N4O2/c1-3-23-16-11-21(2)10-15(16)20-17(22)19-14-6-4-5-12-9-18-8-7-13(12)14/h4-9,15-16H,3,10-11H2,1-2H3,(H2,19,20,22)/t15-,16-/m0/s1
• InChIKey: YDYQDLLLIJGYCK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(isoquinolin-5-yl)urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(isoquinolin-5-yl)urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-isoquinolin-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.839632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0864792
• LogD (pH = 7.4): 0.6738487
• Log P: 1.1493772
• 摩尔折射率: 89.9703 cm^3
• 极化性: 35.494213 Å^3
• 极化表面积: 66.49 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: 1.13
• LOG S: -2.46
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4