ethyl 4-[1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]piperidine-1-carboxylate

• ChemBase编号: 355062
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(C(=O)OCC)CC1)c1c(c(OC)ccc1)OC)CC1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc(c1OC)OC
• InChI: InChI=1S/C28H37N3O5/c1-4-36-28(33)29-13-10-21(11-14-29)30-15-12-24-20(18-30)16-23(27(32)31(24)17-19-8-9-19)22-6-5-7-25(34-2)26(22)35-3/h5-7,16,19,21H,4,8-15,17-18H2,1-3H3
• InChIKey: FLUYEHABZCYDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-6-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[1-(cyclopropylmethyl)-3-(2,3-dimethoxyphenyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6(2H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38332102
• LogD (pH = 7.4): 1.3703941
• Log P: 2.0086963
• 摩尔折射率: 140.1074 cm^3
• 极化性: 53.511864 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.76
• LOG S: -5.19
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 4