[(3R,4R)-1-(7-chloroquinolin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 692816
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H29ClN4O/c1-2-24-7-9-25(10-8-24)12-16-13-26(14-17(16)15-27)21-5-6-23-20-11-18(22)3-4-19(20)21/h3-6,11,16-17,27H,2,7-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: FUTMPEFSIHABQW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7-chloroquinolin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7-chloroquinolin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(7-chloroquinolin-4-yl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.145255
• LogD (pH = 7.4): 0.4952054
• Log P: 2.1011624
• 摩尔折射率: 111.8822 cm^3
• 极化性: 44.26149 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.48
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5