2-{[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 569445
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]([C@H](C1)N)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C15H25N3O/c1-9(2)12-6-18(7-13(12)16)8-14-11(4)15(19)10(3)5-17-14/h5,9,12-13H,6-8,16H2,1-4H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: MBKWSLFCCSFXAC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(3R,4S)-3-amino-4-isopropylpyrrolidin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.8379135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4753854
• LogD (pH = 7.4): -0.7595892
• Log P: 1.2908913
• 摩尔折射率: 79.5026 cm^3
• 极化性: 30.684214 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -1.39
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 3