[(3R,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 430148
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: N1(C(=O)c2c(c(ccc2F)C)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)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C20H29F2N3O2/c1-14-4-5-17(21)18(19(14)22)20(27)25-11-15(16(12-25)13-26)10-24-7-3-6-23(2)8-9-24/h4-5,15-16,26H,3,6-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ADELBIPILMQKRS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-difluoro-3-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2,6-difluoro-3-methylbenzoyl)-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): -2.5748644
• LogD (pH = 7.4): -1.0032902
• Log P: 1.0313886
• 摩尔折射率: 103.1901 cm^3
• 极化性: 38.618073 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: -0.72
• LOG S: -2.68
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4