2,5-dichloro-N-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide

• ChemBase编号: 356489
• 分子式: C17H23Cl2N3O3
• 平均质量: 388.28882
• 单一同位素质量: 387.11164697
• SMILES: N1(C(=O)CNC(=O)c2c(ccc(c2)Cl)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CNC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H23Cl2N3O3/c1-21(2)7-11-8-22(9-12(11)10-23)16(24)6-20-17(25)14-5-13(18)3-4-15(14)19/h3-5,11-12,23H,6-10H2,1-2H3,(H,20,25)/t11-,12-/m1/s1
• InChIKey: FJZYKOJCLJYQLM-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide
• 别名: 2,5-dichloro-N-{2-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.151451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8651547
• LogD (pH = 7.4): -1.3824197
• Log P: 0.42829022
• 摩尔折射率: 99.2137 cm^3
• 极化性: 38.04951 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.39
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6