methyl 4-{[(4aR,8aS)-1-[4-(furan-2-yl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase编号: 490683
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C28H30N2O4/c1-33-28(32)23-8-6-20(7-9-23)18-29-16-14-25-24(19-29)4-2-15-30(25)27(31)22-12-10-21(11-13-22)26-5-3-17-34-26/h3,5-13,17,24-25H,2,4,14-16,18-19H2,1H3/t24-,25+/m1/s1
• InChIKey: ZEWDRQRZTJNTMT-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4aR,8aS)-1-[4-(furan-2-yl)benzoyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4aR,8aS)-1-[4-(furan-2-yl)benzoyl]-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• 别名: methyl 4-{[(4aR*,8aS*)-1-[4-(2-furyl)benzoyl]octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2341208
• LogD (pH = 7.4): 2.9665873
• Log P: 4.183826
• 摩尔折射率: 131.8317 cm^3
• 极化性: 51.63417 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.94
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5