(3S,4S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 558066
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-13-15-9-14(20)3-4-16(15)21-17(13)10-23-11-18(19(25)12-23)24-7-5-22(2)6-8-24/h3-4,9,18-19,21,25H,5-8,10-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: CKRGWUFGEAVRFI-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6029992
• LogD (pH = 7.4): 0.64480746
• Log P: 2.1745431
• 摩尔折射率: 103.1436 cm^3
• 极化性: 41.319275 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.47
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 3