4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 527156
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-5-11-9-20(10-15(11)18)17(22)14-8-19-16(21)13-7-4-3-6-12(13)14/h3-4,6-8,11,15H,2,5,9-10,18H2,1H3,(H,19,21)/t11-,15-/m0/s1
• InChIKey: KRRDUKRCQXNGQI-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.58541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.004481
• LogD (pH = 7.4): -1.0061737
• Log P: 0.9754054
• 摩尔折射率: 85.1854 cm^3
• 极化性: 32.676365 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.25
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3