8-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 704973
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1)C
• InChI: InChI=1S/C23H30N4O3/c1-3-11-27-17-20(19(2)24-27)16-25-12-9-23(10-13-25)18-26(22(28)30-23)14-15-29-21-7-5-4-6-8-21/h3-8,17H,1,9-16,18H2,2H3
• InChIKey: ASHRNHQPBWMASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.008642914
• LogD (pH = 7.4): 1.7573535
• Log P: 2.4744077
• 摩尔折射率: 127.077 cm^3
• 极化性: 44.835556 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.88
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8