N-cyclopentyl-3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propanamide

• ChemBase编号: 755829
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)CCC)CCC(=O)NC1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H33N3O/c1-4-7-14-12-20(13-16(14)19(2)3)11-10-17(21)18-15-8-5-6-9-15/h14-16H,4-13H2,1-3H3,(H,18,21)/t14-,16-/m0/s1
• InChIKey: ZHIHLAQCAQRKBB-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-[(3R*,4S*)-3-(dimethylamino)-4-propyl-1-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.244362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9947405
• LogD (pH = 7.4): -0.6710144
• Log P: 2.011908
• 摩尔折射率: 88.1083 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.06
• LOG S: -3.11
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7