N-[(3S)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 398586
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H23N3O/c1-12-8-19(22-7-6-16(11-22)20-13(2)23)21-18-10-15-5-3-4-14(15)9-17(12)18/h8-10,16H,3-7,11H2,1-2H3,(H,20,23)/t16-/m0/s1
• InChIKey: ZBWNKTYDWPBKAR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S)-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.627242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.963748
• LogD (pH = 7.4): 3.177775
• Log P: 3.3245735
• 摩尔折射率: 92.604 cm^3
• 极化性: 36.02156 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2