[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 342282
• 分子式: C19H28F3N3O
• 平均质量: 371.4403296
• 单一同位素质量: 371.21844719
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H28F3N3O/c1-23-5-2-6-24(8-7-23)10-15-11-25(12-16(15)13-26)9-14-3-4-17(20)19(22)18(14)21/h3-4,15-16,26H,2,5-13H2,1H3/t15-,16-/m1/s1
• InChIKey: MLFLMEUGWDDUIC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2,3,4-trifluorobenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6084254
• LogD (pH = 7.4): -1.0301999
• Log P: 1.3040736
• 摩尔折射率: 98.0362 cm^3
• 极化性: 37.044662 Å^3
• 极化表面积: 29.95 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: 0.85
• LOG S: -1.63
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5