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

• ChemBase编号: 722984
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(=O)n(c(cc1)C(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)c1ccc(n(c1=O)C)C(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-10(2)13-8-20(9-14(13)18)17(22)12-6-7-15(11(3)4)19(5)16(12)21/h6-7,10-11,13-14H,8-9,18H2,1-5H3/t13-,14+/m1/s1
• InChIKey: QNNVXLKAKWXTDV-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-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-isopropylpyrrolidine-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0591586
• LogD (pH = 7.4): -1.0551432
• Log P: 0.9198879
• 摩尔折射率: 89.529 cm^3
• 极化性: 34.042953 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 0.93
• LOG S: -2.22
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 3