3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 454285
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C18H29N3O4/c1-13-5-6-16(17(23)20(13)3)18(24)21-10-14(15(11-21)12-22)9-19(2)7-8-25-4/h5-6,14-15,22H,7-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: MCJSJAQMGIPRDH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-1,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.490693
• LogD (pH = 7.4): -2.8691697
• Log P: -1.3224664
• 摩尔折射率: 99.3653 cm^3
• 极化性: 37.223545 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.4
• LOG S: -1.02
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7