6-ethyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 550640
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C[C@H](NC(=O)c2c3c(nc(c2)C)ccc(c3)CC)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cc(C)nc2c1cc(CC)cc2)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-6-15-7-8-18-16(10-15)17(9-14(4)22-18)21(25)23-19-11-24(13(2)3)12-20(19)26-5/h7-10,13,19-20H,6,11-12H2,1-5H3,(H,23,25)/t19-,20-/m0/s1
• InChIKey: MRFGCNHZQPQWRY-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.24083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34508243
• LogD (pH = 7.4): 2.1234214
• Log P: 2.9876382
• 摩尔折射率: 103.7895 cm^3
• 极化性: 41.38431 Å^3
• 极化表面积: 54.46 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: 2.8
• LOG S: -4.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5