1-methyl-4-(3-phenylpropyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 600508
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C12(N(CCN(C1)CCCc1ccccc1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCCc1ccccc1)CCN2C
• InChI: InChI=1S/C22H33N3O/c1-3-14-25-16-13-22(12-11-21(25)26)19-24(18-17-23(22)2)15-7-10-20-8-5-4-6-9-20/h3-6,8-9H,1,7,10-19H2,2H3
• InChIKey: AFZUBISXOAAOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(3-phenylpropyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(3-phenylpropyl)-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-(3-phenylpropyl)-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): -0.6031947
• LogD (pH = 7.4): 0.81045264
• Log P: 2.7422793
• 摩尔折射率: 108.7803 cm^3
• 极化性: 42.308926 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6