3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 321170
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)CCC1)CN1Cc2c(cc(c(c2)OC)OC)CC1)Cc1ncccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc2cc3CCCc3cc2n(c1=O)Cc1ccccn1
• InChI: InChI=1S/C30H31N3O3/c1-35-28-15-22-9-11-32(17-24(22)16-29(28)36-2)18-25-13-23-12-20-6-5-7-21(20)14-27(23)33(30(25)34)19-26-8-3-4-10-31-26/h3-4,8,10,12-16H,5-7,9,11,17-19H2,1-2H3
• InChIKey: WAEHTZZAFUVWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-1-(pyridin-2-ylmethyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-(pyridin-2-ylmethyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-1-(2-pyridinylmethyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3784802
• LogD (pH = 7.4): 4.0074606
• Log P: 4.3297114
• 摩尔折射率: 141.917 cm^3
• 极化性: 54.041443 Å^3
• 极化表面积: 54.9 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: 3.53
• LOG S: -5.29
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4