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

• ChemBase编号: 624645
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)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)c1cccc(c1F)Cl
• InChI: InChI=1S/C19H27ClFN3O2/c1-22-6-3-7-23(9-8-22)10-14-11-24(12-15(14)13-25)19(26)16-4-2-5-17(20)18(16)21/h2,4-5,14-15,25H,3,6-13H2,1H3/t14-,15-/m1/s1
• InChIKey: NYQYQFRJQXJVQG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-2-fluorobenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-2-fluorobenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(3-chloro-2-fluorobenzoyl)-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): -2.6373863
• LogD (pH = 7.4): -1.07476
• Log P: 0.97931004
• 摩尔折射率: 102.7373 cm^3
• 极化性: 39.074505 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: -3.36
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4