methyl 4-(methylsulfanyl)-2-({[2-(pyridin-3-ylmethoxy)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)butanoate

• ChemBase编号: 738164
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CNC(C(=O)OC)CCSC)OCc1cnccc1
• Canonical SMILES: CSCCC(C(=O)OC)NCc1cc2cc3CCCc3cc2nc1OCc1cccnc1
• InChI: InChI=1S/C25H29N3O3S/c1-30-25(29)22(8-10-32-2)27-15-21-12-20-11-18-6-3-7-19(18)13-23(20)28-24(21)31-16-17-5-4-9-26-14-17/h4-5,9,11-14,22,27H,3,6-8,10,15-16H2,1-2H3
• InChIKey: BNABLVJTIAMHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(methylsulfanyl)-2-({[2-(pyridin-3-ylmethoxy)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)butanoate
• IUPAC传统名: methyl 4-(methylsulfanyl)-2-({[2-(pyridin-3-ylmethoxy)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}amino)butanoate
• 别名: methyl N-{[2-(3-pyridinylmethoxy)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}methioninate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2002983
• LogD (pH = 7.4): 4.480085
• Log P: 4.484592
• 摩尔折射率: 127.7772 cm^3
• 极化性: 51.03608 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -6.29
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 9