1-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 766431
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C(=O)CN2C(=O)CCC2)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C15H25N3O2/c1-16(2)13-9-18(8-12(13)11-5-6-11)15(20)10-17-7-3-4-14(17)19/h11-13H,3-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: KNTLFRVSTYFCLG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.460085
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7569242
• LogD (pH = 7.4): -2.1963084
• Log P: -0.5235086
• 摩尔折射率: 77.2043 cm^3
• 极化性: 30.126507 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4