4-(2-cyclopentylacetyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 542295
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)CC2CCCC2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CC1CCCC1
• InChI: InChI=1S/C20H33N3O2/c1-3-11-22-12-10-20(9-8-18(22)24)16-23(14-13-21(20)2)19(25)15-17-6-4-5-7-17/h3,17H,1,4-16H2,2H3
• InChIKey: GWTQXGDUTOKAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopentylacetyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-cyclopentylacetyl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(cyclopentylacetyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.89142585
• LogD (pH = 7.4): 0.83537775
• Log P: 1.3690056
• 摩尔折射率: 100.2592 cm^3
• 极化性: 39.080364 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: 2.83
• LOG S: -4.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4