(3S,4S)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 817861
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(c2nc3c(cc4c(c3)CCC4)c(c2)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C22H30N4O/c1-15-10-22(23-19-12-17-5-3-4-16(17)11-18(15)19)26-13-20(21(27)14-26)25-8-6-24(2)7-9-25/h10-12,20-21,27H,3-9,13-14H2,1-2H3/t20-,21-/m0/s1
• InChIKey: JKOWLLOJSLFXEA-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17364718
• LogD (pH = 7.4): 2.6720529
• Log P: 3.4781802
• 摩尔折射率: 110.3767 cm^3
• 极化性: 43.295345 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.73
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2