2-(3-chloro-2,6-difluorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 555538
• 分子式: C17H21ClF2N2O2
• 平均质量: 358.8106464
• 单一同位素质量: 358.12596204
• SMILES: c1(c(c(ccc1F)Cl)F)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)NC(=O)Cc1c(F)ccc(c1F)Cl)C1CC1
• InChI: InChI=1S/C17H21ClF2N2O2/c18-13-3-4-14(19)11(17(13)20)7-16(24)21-15-9-22(5-6-23)8-12(15)10-1-2-10/h3-4,10,12,15,23H,1-2,5-9H2,(H,21,24)/t12-,15+/m1/s1
• InChIKey: WQNNGAMRUPQWNU-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,6-difluorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3-chloro-2,6-difluorophenyl)-N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(3-chloro-2,6-difluorophenyl)-N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.779931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9556589
• LogD (pH = 7.4): 0.7902987
• Log P: 1.9411058
• 摩尔折射率: 87.9639 cm^3
• 极化性: 33.83766 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6