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

• ChemBase编号: 615273
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(cc(cc1)F)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(cc1C)F
• InChI: InChI=1S/C18H27FN2O2/c1-14-8-18(19)3-2-15(14)9-21-11-16(17(12-21)13-22)10-20-4-6-23-7-5-20/h2-3,8,16-17,22H,4-7,9-13H2,1H3/t16-,17-/m1/s1
• InChIKey: LCSIZLGPJIBJFB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5639565
• LogD (pH = 7.4): -0.33755192
• Log P: 1.4065113
• 摩尔折射率: 90.8036 cm^3
• 极化性: 34.91033 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.25
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5