[(3R,4R)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 739509
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1c(c(F)ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cccc(c1C)F
• InChI: InChI=1S/C18H27FN2O/c1-14-15(5-4-6-18(14)19)9-21-11-16(17(12-21)13-22)10-20-7-2-3-8-20/h4-6,16-17,22H,2-3,7-13H2,1H3/t16-,17-/m1/s1
• InChIKey: ASVQZXKAGORHCU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-fluoro-2-methylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-fluoro-2-methylbenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2713904
• LogD (pH = 7.4): -0.8875807
• Log P: 2.0308092
• 摩尔折射率: 89.2701 cm^3
• 极化性: 34.211586 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.07
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5