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

• ChemBase编号: 319341
• 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)CN1CCCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C18H27FN2O2/c1-23-17-5-4-14(18(19)8-17)9-21-11-15(16(12-21)13-22)10-20-6-2-3-7-20/h4-5,8,15-16,22H,2-3,6-7,9-13H2,1H3/t15-,16-/m1/s1
• InChIKey: SPLULCNZRSCPMC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.255098
• LogD (pH = 7.4): -1.2960244
• Log P: 1.3597167
• 摩尔折射率: 90.6921 cm^3
• 极化性: 34.96931 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6