N-(3-chloro-2-methylphenyl)-3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 829561
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CC(=O)Nc1cccc(c1C)Cl)N(C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11-14(18)5-4-6-15(11)19-16(23)8-17(24)21-9-12(20(2)3)7-13(21)10-22/h4-6,12-13,22H,7-10H2,1-3H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: MNMGBLJHPRGYPV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(3-chloro-2-methylphenyl)-3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.055792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6775491
• LogD (pH = 7.4): 0.07374611
• Log P: 1.1975716
• 摩尔折射率: 95.2749 cm^3
• 极化性: 36.23843 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5