propan-2-yl 1-methyl-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 715742
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2cn(nc2)CC=C)C)CC1)OC(C)C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCN(C2(C1)CCN(CC2)C(=O)OC(C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-5-8-25-15-18(13-21-25)14-23-12-11-22(4)20(16-23)6-9-24(10-7-20)19(26)27-17(2)3/h5,13,15,17H,1,6-12,14,16H2,2-4H3
• InChIKey: CLOYCMIZUHLQSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 1-methyl-4-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 1-methyl-4-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 4-[(1-allyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.323522
• LogD (pH = 7.4): 0.43950066
• Log P: 1.4910153
• 摩尔折射率: 119.1198 cm^3
• 极化性: 41.694397 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.81
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6