N-[4-(dimethylamino)phenyl]-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide

• ChemBase编号: 853122
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1([C@H](CN2CCCC2)CCC1)CCC(=O)Nc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C)C)CCN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-22(2)18-9-7-17(8-10-18)21-20(25)11-15-24-14-5-6-19(24)16-23-12-3-4-13-23/h7-10,19H,3-6,11-16H2,1-2H3,(H,21,25)/t19-/m0/s1
• InChIKey: XLXURJSBLUTOLD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylamino)phenyl]-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide
• IUPAC传统名: N-[4-(dimethylamino)phenyl]-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide
• 别名: N-[4-(dimethylamino)phenyl]-3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.744205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0202153
• LogD (pH = 7.4): -0.4476839
• Log P: 2.3375177
• 摩尔折射率: 106.2493 cm^3
• 极化性: 40.049156 Å^3
• 极化表面积: 38.82 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: 2.42
• LOG S: -3.78
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7