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

• ChemBase编号: 458896
• 分子式: C19H28ClN3O3
• 平均质量: 381.89692
• 单一同位素质量: 381.18191945
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)OC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H28ClN3O3/c1-21-5-7-22(8-6-21)10-14-11-23(12-15(14)13-24)19(25)17-9-16(20)3-4-18(17)26-2/h3-4,9,14-15,24H,5-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: YLMLNGTYARRIEK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chloro-2-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-chloro-2-methoxybenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2480278
• LogD (pH = 7.4): -0.4936944
• Log P: 0.6189771
• 摩尔折射率: 104.1187 cm^3
• 极化性: 40.036846 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: -0.11
• LOG S: -3.2
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5