1-ethyl-4,6-dimethyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 641695
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-4-21-14(3)12-13(2)16(18(21)24)19(25)22-7-5-6-15(22)17(23)20-8-10-26-11-9-20/h12,15H,4-11H2,1-3H3/t15-/m0/s1
• InChIKey: GPMDBJGLLAIPPM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.97351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21192178
• LogD (pH = 7.4): -0.21192136
• Log P: -0.21192136
• 摩尔折射率: 99.5426 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3