1-{4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 788086
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-4-6-16-13-22(14-18(16)21(2)3)20(25)15-8-10-17(11-9-15)23-12-5-7-19(23)24/h8-11,16,18H,4-7,12-14H2,1-3H3/t16-,18-/m0/s1
• InChIKey: YIBMOXAZHSWZLV-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2910812
• LogD (pH = 7.4): 0.2770737
• Log P: 1.9353249
• 摩尔折射率: 100.0081 cm^3
• 极化性: 38.362427 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.66
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5