9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394027
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)CC=C)CC2)Cc1cnccc1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N5O/c1-2-10-27-17-20(14-24-27)15-25-11-7-22(8-12-25)6-5-21(28)26(18-22)16-19-4-3-9-23-13-19/h2-4,9,13-14,17H,1,5-8,10-12,15-16,18H2
• InChIKey: HAPFHITUIBSGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-allyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3573112
• LogD (pH = 7.4): 0.48333704
• Log P: 1.4650965
• 摩尔折射率: 122.2846 cm^3
• 极化性: 42.642982 Å^3
• 极化表面积: 54.26 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: -1.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6