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

• ChemBase编号: 397315
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c([nH]c(cc1=O)C)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)[nH]c(cc1=O)C)C
• InChI: InChI=1S/C18H29N3O4/c1-12-7-16(23)17(13(2)19-12)18(24)21-9-14(15(10-21)11-22)8-20(3)5-6-25-4/h7,14-15,22H,5-6,8-11H2,1-4H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: VBBAYKPPCOULOJ-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]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.783254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7577703
• LogD (pH = 7.4): -1.9840436
• Log P: -1.0871799
• 摩尔折射率: 99.8588 cm^3
• 极化性: 37.223545 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -2.57
• LOG S: -0.88
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 7