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

• ChemBase编号: 761693
• 分子式: C19H29ClFN3O
• 平均质量: 369.9044632
• 单一同位素质量: 369.19831846
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(cc(cc1)Cl)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C19H29ClFN3O/c1-22-5-2-6-23(8-7-22)11-16-12-24(13-17(16)14-25)10-15-3-4-18(20)9-19(15)21/h3-4,9,16-17,25H,2,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: OQWSVNQAUAJTGE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(4-chloro-2-fluorobenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• LOG S: -1.78
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.04

JChem

• 摩尔折射率: 102.4082 cm^3
• 极化性: 39.533356 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
• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.65396
• LogD (pH = 7.4): -0.8587566
• Log P: 1.6227144