3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 319980
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1cc(C)c(n(c1=O)C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-9(2)13-7-19(8-14(13)17)16(21)12-6-10(3)11(4)18(5)15(12)20/h6,9,13-14H,7-8,17H2,1-5H3/t13-,14+/m1/s1
• InChIKey: FYHDQRWZWMNJSL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-isopropylpyrrolidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]carbonyl}-1,5,6-trimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7032928
• LogD (pH = 7.4): -1.6992772
• Log P: 0.27575395
• 摩尔折射率: 84.8154 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.88
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 2