5-[(4aS,8aR)-decahydroisoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one

• ChemBase编号: 597880
• 分子式: C26H34N2O
• 平均质量: 390.56096
• 单一同位素质量: 390.26711372
• SMILES: N1(C(=O)CCC(N2C[C@H]3[C@H](CC2)CCCC3)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC(CCN1Cc1ccc2c(c1)cccc2)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C26H34N2O/c29-26-12-11-25(27-15-13-22-6-2-4-8-24(22)19-27)14-16-28(26)18-20-9-10-21-5-1-3-7-23(21)17-20/h1,3,5,7,9-10,17,22,24-25H,2,4,6,8,11-16,18-19H2/t22-,24-,25?/m0/s1
• InChIKey: DOFQGSKQSATEIK-VZXIVJASSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,8aR)-decahydroisoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
• IUPAC传统名: 5-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-1-(naphthalen-2-ylmethyl)azepan-2-one
• 别名: 1-(2-naphthylmethyl)-5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-azepanone

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.73
• LOG S: -4.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): 0.9353643
• LogD (pH = 7.4): 1.4460754
• Log P: 4.4241576
• 摩尔折射率: 119.3341 cm^3
• 极化性: 47.929127 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0