1-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-(isoquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 448807
• 分子式: C28H27N3O2
• 平均质量: 437.53288
• 单一同位素质量: 437.21032712
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ccc(cc1)O)c1c2c(cncc2)ccc1)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C28H27N3O2/c32-23-8-6-19(7-9-23)16-30-13-11-27-22(18-30)14-26(28(33)31(27)17-20-4-5-20)25-3-1-2-21-15-29-12-10-24(21)25/h1-3,6-10,12,14-15,20,32H,4-5,11,13,16-18H2
• InChIKey: ZKTXHYMTRPCKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-(isoquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)methyl]-3-(isoquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-6-(4-hydroxybenzyl)-3-(5-isoquinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.494452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2237358
• LogD (pH = 7.4): 2.9204984
• Log P: 3.1515598
• 摩尔折射率: 131.9733 cm^3
• 极化性: 51.25897 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.88
• LOG S: -5.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5