7-chloro-4-hydroxy-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]quinoline-3-carboxamide

• ChemBase编号: 738699
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(c2O)C(=O)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C19H22ClN3O3/c20-11-1-2-13-17(9-11)21-10-14(18(13)24)19(25)23-16-4-3-15(16)22-12-5-7-26-8-6-12/h1-2,9-10,12,15-16,22H,3-8H2,(H,21,24)(H,23,25)/t15-,16+/m1/s1
• InChIKey: ZADUOMXXOCDCAP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-hydroxy-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]quinoline-3-carboxamide
• IUPAC传统名: 7-chloro-4-hydroxy-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]quinoline-3-carboxamide
• 别名: 7-chloro-4-hydroxy-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.827556
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.85359883
• LogD (pH = 7.4): 0.40178788
• Log P: 1.5618896
• 摩尔折射率: 98.8214 cm^3
• 极化性: 39.59495 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4