[(3R,4R)-1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 510416
• 分子式: C20H30ClN5O
• 平均质量: 391.9381
• 单一同位素质量: 391.21388829
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C20H30ClN5O/c1-23-6-8-25(9-7-23)10-15-11-26(12-16(15)14-27)13-18-20-17(21)4-3-5-19(20)24(2)22-18/h3-5,15-16,27H,6-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SWLSSDSYVKIWND-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9538279
• LogD (pH = 7.4): -0.64080584
• Log P: 0.9482625
• 摩尔折射率: 122.0353 cm^3
• 极化性: 44.118515 Å^3
• 极化表面积: 47.77 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: 0.35
• LOG S: -1.35
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5