N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 671826
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc3c(nc2)CCCC3)C1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H28N4O2/c1-3-20-19(25)17-10-15(12-23(17)4-2)22-18(24)14-9-13-7-5-6-8-16(13)21-11-14/h9,11,15,17H,3-8,10,12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: KNAIEVYUDCMREI-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-ethyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{(3S,5S)-1-ethyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.198105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47856858
• LogD (pH = 7.4): 0.82813394
• Log P: 0.9431953
• 摩尔折射率: 97.5663 cm^3
• 极化性: 37.33339 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.32
• LOG S: -2.84
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5