3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 744959
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H23N3O2/c1-4-5-11-7-18(8-12(11)16)15(20)13-9(2)6-10(3)17-14(13)19/h6,11-12H,4-5,7-8,16H2,1-3H3,(H,17,19)/t11-,12-/m0/s1
• InChIKey: RKRCVKZJUQCPEI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.0443325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7701442
• LogD (pH = 7.4): -1.7711037
• Log P: 0.07630142
• 摩尔折射率: 79.9711 cm^3
• 极化性: 30.362402 Å^3
• 极化表面积: 75.43 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: 0.48
• LOG S: -1.63
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3