3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 634833
• 分子式: C27H36FN3O4
• 平均质量: 485.5908432
• 单一同位素质量: 485.26898487
• SMILES: c1(c(n(c(cc1=O)C)CCCN1CCOCC1)Cc1cc(F)ccc1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c(=O)cc(n(c1Cc1cccc(c1)F)CCCN1CCOCC1)C
• InChI: InChI=1S/C27H36FN3O4/c1-19-14-25(32)26(27(33)30-17-20(2)35-21(3)18-30)24(16-22-6-4-7-23(28)15-22)31(19)9-5-8-29-10-12-34-13-11-29/h4,6-7,14-15,20-21H,5,8-13,16-18H2,1-3H3/t20-,21+
• InChIKey: ZPCLRBMMTFVLAN-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-[(3-fluorophenyl)methyl]-6-methyl-1-[3-(morpholin-4-yl)propyl]pyridin-4-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-2-(3-fluorobenzyl)-6-methyl-1-[3-(4-morpholinyl)propyl]-4(1H)-pyridinone

理论计算性质

JChem

• 极化性: 51.33571 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4748212
• LogD (pH = 7.4): 2.5047436
• Log P: 2.5623794
• 摩尔折射率: 136.9457 cm^3

Provided by Chembridge

• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.07