{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase编号: 702877
• 分子式: C25H24N2O2S
• 平均质量: 416.53526
• 单一同位素质量: 416.15584902
• SMILES: C12(C3C=CC2CC3CNCc2c(nc3c(c2)cc2c(c3)OCO2)c2cscc2)CC1
• Canonical SMILES: N(Cc1cc2cc3OCOc3cc2nc1c1cscc1)CC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C25H24N2O2S/c1-2-20-17(8-19(1)25(20)4-5-25)11-26-12-18-7-16-9-22-23(29-14-28-22)10-21(16)27-24(18)15-3-6-30-13-15/h1-3,6-7,9-10,13,17,19-20,26H,4-5,8,11-12,14H2
• InChIKey: UDIKLVDNXQESAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: {spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: (spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl){[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4359678
• LogD (pH = 7.4): 1.9024911
• Log P: 4.667446
• 摩尔折射率: 117.6413 cm^3
• 极化性: 48.402454 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 5.24
• LOG S: -5.4
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5