3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 767279
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H21N3O3/c1-24-11-4-5-16-12(6-11)17(22)13(7-20-16)18(23)21-8-14(10-2-3-10)15(19)9-21/h4-7,10,14-15H,2-3,8-9,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: HVIBMZXWMNOXIB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]carbonyl}-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.756997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9281224
• LogD (pH = 7.4): -0.6248583
• Log P: -0.31715178
• 摩尔折射率: 91.452 cm^3
• 极化性: 34.608223 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 3