[(3R,4R)-1-(5-fluoro-2-methoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 621797
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)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)ccc1OC
• InChI: InChI=1S/C20H30FN3O3/c1-22-6-3-7-23(9-8-22)11-15-12-24(13-16(15)14-25)20(26)18-10-17(21)4-5-19(18)27-2/h4-5,10,15-16,25H,3,6-9,11-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: WLPVPFHIMWEBQA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoro-2-methoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoro-2-methoxybenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-fluoro-2-methoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.40293
• LogD (pH = 7.4): -1.8438255
• Log P: 0.2175941
• 摩尔折射率: 104.3957 cm^3
• 极化性: 39.679523 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.38
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5