N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 623169
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-12(2)24-10-18(19(11-24)26-6)23-21(25)20-14(4)15(5)22-17-8-7-13(3)9-16(17)20/h7-9,12,18-19H,10-11H2,1-6H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: DEJVDQDXLNQMGF-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.560914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39906278
• LogD (pH = 7.4): 2.18342
• Log P: 3.056491
• 摩尔折射率: 104.2297 cm^3
• 极化性: 41.305508 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4