3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 381942
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCSC1)c1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C1CSCC1
• InChI: InChI=1S/C25H27N3O2S/c1-30-22-7-4-5-18(13-22)23-14-19-15-27(21-9-12-31-17-21)11-8-24(19)28(25(23)29)16-20-6-2-3-10-26-20/h2-7,10,13-14,21H,8-9,11-12,15-17H2,1H3
• InChIKey: BUZAZWOPDVOQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-6-(thiolan-3-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-6-(thiolan-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-6-(tetrahydro-3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07272932
• LogD (pH = 7.4): 1.7007042
• Log P: 2.3810563
• 摩尔折射率: 127.2829 cm^3
• 极化性: 48.679184 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4