N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 777555
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C18H26F2N2O3/c1-11(2)12-8-22(10-15(12)21-17(24)6-7-23)9-13-16(25-3)5-4-14(19)18(13)20/h4-5,11-12,15,23H,6-10H2,1-3H3,(H,21,24)/t12-,15+/m1/s1
• InChIKey: VSDLZFASBHIMIG-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-1-(2,3-difluoro-6-methoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 14.16341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1286761
• LogD (pH = 7.4): 1.496065
• Log P: 1.6431159
• 摩尔折射率: 91.4245 cm^3
• 极化性: 35.13451 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7