[(3R,4R)-1-(3,4-difluorobenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 744087
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-5-2-6-23(8-7-22)10-15-11-24(12-16(15)13-25)19(26)14-3-4-17(20)18(21)9-14/h3-4,9,15-16,25H,2,5-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: WDSVIUJAOXKMOD-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1118762
• LogD (pH = 7.4): -1.5619303
• Log P: 0.5179673
• 摩尔折射率: 98.1489 cm^3
• 极化性: 36.854588 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4