1-methyl-9-(prop-2-en-1-yl)-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 363820
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(cn(nc1)CC=C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCN(C2(C1)CCN(C(=O)CC2)CC=C)C
• InChI: InChI=1S/C20H31N5O/c1-4-9-24-11-8-20(7-6-19(24)26)17-23(13-12-22(20)3)15-18-14-21-25(16-18)10-5-2/h4-5,14,16H,1-2,6-13,15,17H2,3H3
• InChIKey: IXMAOEYWCOAKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8910354
• LogD (pH = 7.4): -0.19958232
• Log P: 1.1681592
• 摩尔折射率: 117.4904 cm^3
• 极化性: 40.76214 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6