7-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 560491
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c23-16-10-21(9-15(16)22-3-1-2-4-22)8-13-5-12-6-17-18(26-11-25-17)7-14(12)20-19(13)24/h5-7,15-16,23H,1-4,8-11H2,(H,20,24)/t15-,16-/m0/s1
• InChIKey: LFAQZXUWGWHERW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.475747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6971192
• LogD (pH = 7.4): -1.2788212
• Log P: 0.7262508
• 摩尔折射率: 98.1285 cm^3
• 极化性: 37.423676 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 3