[(3R,4R)-1-(3,5-difluorobenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 412640
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: N1(C(=O)c2cc(cc(c2)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)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-3-2-4-23(6-5-22)10-15-11-24(12-16(15)13-25)19(26)14-7-17(20)9-18(21)8-14/h7-9,15-16,25H,2-6,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: AQSREZCVFUBBDG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,5-difluorobenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,5-difluorobenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(3,5-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): -3.1057923
• LogD (pH = 7.4): -1.5497718
• Log P: 0.5179673
• 摩尔折射率: 98.1489 cm^3
• 极化性: 36.857403 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: 0.06
• LOG S: -3.24
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4