1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 593797
• 分子式: C32H33N3O2
• 平均质量: 491.62332
• 单一同位素质量: 491.25727731
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1Cc2c(CC1)ccc(c2)OC)c1c2c(cncc2)ccc1)CC1CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C32H33N3O2/c1-37-27-10-8-22-7-9-26(15-24(22)16-27)34-14-12-31-25(20-34)17-30(32(36)35(31)19-21-5-6-21)29-4-2-3-23-18-33-13-11-28(23)29/h2-4,8,10-11,13,16-18,21,26H,5-7,9,12,14-15,19-20H2,1H3
• InChIKey: ALDVSRUPFFGCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-(isoquinolin-5-yl)-6-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(cyclopropylmethyl)-3-(5-isoquinolinyl)-6-(7-methoxy-1,2,3,4-tetrahydro-2-naphthalenyl)-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): 1.1355158
• LogD (pH = 7.4): 2.8767169
• Log P: 4.265731
• 摩尔折射率: 148.7914 cm^3
• 极化性: 57.82068 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: 4.78
• LOG S: -6.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4