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

• ChemBase编号: 435469
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C2Cc3c(C2)cccc3)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O/c1-3-11-24-12-10-22(9-8-21(24)26)17-25(14-13-23(22)2)20-15-18-6-4-5-7-19(18)16-20/h3-7,20H,1,8-17H2,2H3
• InChIKey: NYPNDSWFAKXPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-(2,3-dihydro-1H-inden-2-yl)-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): -0.9587159
• LogD (pH = 7.4): 0.43261498
• Log P: 2.397366
• 摩尔折射率: 107.1591 cm^3
• 极化性: 41.49028 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3