{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 830086
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(c2nc3c(cc2CO)cccc3C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: OCc1cc2cccc(c2nc1N1C[C@@H]([C@H](C1)N)C1CC1)C
• InChI: InChI=1S/C18H23N3O/c1-11-3-2-4-13-7-14(10-22)18(20-17(11)13)21-8-15(12-5-6-12)16(19)9-21/h2-4,7,12,15-16,22H,5-6,8-10,19H2,1H3/t15-,16+/m1/s1
• InChIKey: CDCRQCWXHWRJSM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.685095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54500663
• LogD (pH = 7.4): 0.11805907
• Log P: 2.477877
• 摩尔折射率: 88.8587 cm^3
• 极化性: 35.28867 Å^3
• 极化表面积: 62.38 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: 0.34
• LOG S: -0.65
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3