N-[(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 680223
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(c2nc3c(c(c2)C)cc(cc3OC)OC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: COc1cc(OC)c2c(c1)c(C)cc(n2)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-12(2)17-10-24(11-18(17)22-14(4)25)20-7-13(3)16-8-15(26-5)9-19(27-6)21(16)23-20/h7-9,12,17-18H,10-11H2,1-6H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: YJSPDJMFWXOSKB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(6,8-dimethoxy-4-methylquinolin-2-yl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(6,8-dimethoxy-4-methyl-2-quinolinyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.467608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.121792
• LogD (pH = 7.4): 3.211185
• Log P: 3.2124567
• 摩尔折射率: 106.2152 cm^3
• 极化性: 41.92977 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5