2,6-difluoro-4-methoxy-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 350743
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: C(=O)(c1c(cc(cc1F)OC)F)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1c(F)cc(cc1F)OC
• InChI: InChI=1S/C18H26F2N2O3/c1-11(2)13-9-22(5-6-24-3)10-16(13)21-18(23)17-14(19)7-12(25-4)8-15(17)20/h7-8,11,13,16H,5-6,9-10H2,1-4H3,(H,21,23)/t13-,16+/m1/s1
• InChIKey: BWBRLDXIXHHFMI-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-4-methoxy-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]benzamide
• IUPAC传统名: 2,6-difluoro-N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methoxybenzamide
• 别名: 2,6-difluoro-N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.955722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4410363
• LogD (pH = 7.4): 1.3285816
• Log P: 2.306077
• 摩尔折射率: 92.1243 cm^3
• 极化性: 35.004948 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.51
• LOG S: -3.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7