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

• ChemBase编号: 477965
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C21H27N3O2/c25-20-13-23(12-19(20)24-6-1-2-7-24)11-17-9-16-8-14-4-3-5-15(14)10-18(16)22-21(17)26/h8-10,19-20,25H,1-7,11-13H2,(H,22,26)/t19-,20-/m0/s1
• InChIKey: CENRWFYJZYZZDD-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.668045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3494949
• LogD (pH = 7.4): 0.08708027
• Log P: 2.110703
• 摩尔折射率: 105.2428 cm^3
• 极化性: 39.578655 Å^3
• 极化表面积: 55.81 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: 2.01
• LOG S: -3.49
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3