1-methyl-9-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 344759
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)NCCN1C)CCN(CC2)Cc1cc(c(cc1)OCC=C)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C22H31N3O2/c1-4-6-19-16-18(7-8-20(19)27-15-5-2)17-25-12-9-22(10-13-25)21(26)23-11-14-24(22)3/h4-5,7-8,16H,1-2,6,9-15,17H2,3H3,(H,23,26)
• InChIKey: DITSFDLHZLXKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[3-allyl-4-(allyloxy)benzyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.086377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8004189
• LogD (pH = 7.4): 1.2484434
• Log P: 2.5649369
• 摩尔折射率: 110.8393 cm^3
• 极化性: 42.795998 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7