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

• ChemBase编号: 727261
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N[C@@H]1[C@H](CN(C(=O)C2CCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]([C@H](C1)NC(=O)c1cc2CCCCc2[nH]c1=O)C1CC1
• InChI: InChI=1S/C22H29N3O3/c26-20-16(10-15-4-1-2-7-18(15)23-20)21(27)24-19-12-25(11-17(19)13-8-9-13)22(28)14-5-3-6-14/h10,13-14,17,19H,1-9,11-12H2,(H,23,26)(H,24,27)/t17-,19+/m1/s1
• InChIKey: HULDJOIPGNUCPI-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-cyclobutanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.07
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.1349264
• LogD (pH = 7.4): 1.1348237
• Log P: 1.1349286
• 摩尔折射率: 106.8833 cm^3
• 极化性: 40.766453 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.964335
• 质子受体: 3