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

• ChemBase编号: 524352
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H21N3O2/c1-10-2-5-16-12(6-10)17(22)13(7-20-16)18(23)21-8-14(11-3-4-11)15(19)9-21/h2,5-7,11,14-15H,3-4,8-9,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: JKPJDYFPEOIDNZ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.027908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3037264
• LogD (pH = 7.4): -0.03545808
• Log P: 0.5364469
• 摩尔折射率: 90.03 cm^3
• 极化性: 33.84377 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 2