9-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 453182
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)CC)N1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)C2Cc3ccccc3CN2CC)CCC1=O
• InChI: InChI=1S/C24H33N3O2/c1-3-13-27-18-24(10-9-22(27)28)11-14-26(15-12-24)23(29)21-16-19-7-5-6-8-20(19)17-25(21)4-2/h3,5-8,21H,1,4,9-18H2,2H3
• InChIKey: CKPRPOGYWZPDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2-ethyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25541228
• LogD (pH = 7.4): 1.8971957
• Log P: 2.2574813
• 摩尔折射率: 116.4292 cm^3
• 极化性: 44.989605 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.6
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4