(3S,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 502854
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1CN1C[C@@H]([C@H](C1)O)N1CCCC1)F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-22-15-5-4-12(17)16(18)11(15)8-19-9-13(14(21)10-19)20-6-2-3-7-20/h4-5,13-14,21H,2-3,6-10H2,1H3/t13-,14-/m0/s1
• InChIKey: YSZGKYBSCONJLB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(2,3-difluoro-6-methoxybenzyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.184989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4650455
• LogD (pH = 7.4): 0.14358886
• Log P: 1.7247244
• 摩尔折射率: 80.7205 cm^3
• 极化性: 31.009037 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.32
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4