N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 512436
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-12(24)23-10-16(13-7-8-13)17(11-23)21-19(25)15-9-14-5-3-4-6-18(14)22(2)20(15)26/h9,13,16-17H,3-8,10-11H2,1-2H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: FOTBFHSRCXFSFP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.183148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13423914
• LogD (pH = 7.4): 0.13423978
• Log P: 0.1342398
• 摩尔折射率: 99.7798 cm^3
• 极化性: 37.8146 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3