1-{4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase编号: 581883
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C18H33N3O2/c1-4-8-15-13-21(14-16(15)19(2)3)18(23)10-7-12-20-11-6-5-9-17(20)22/h15-16H,4-14H2,1-3H3/t15-,16-/m0/s1
• InChIKey: BXTZOYZCWFAWDD-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC传统名: 1-{4-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one
• 别名: 1-{4-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]-4-oxobutyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1586313
• LogD (pH = 7.4): -0.59072423
• Log P: 1.0680095
• 摩尔折射率: 93.1143 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7