9-(cyclohex-3-en-1-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504627
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC=CCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H31N3O/c26-21-8-9-22(18-25(21)17-20-7-4-12-23-15-20)10-13-24(14-11-22)16-19-5-2-1-3-6-19/h1-2,4,7,12,15,19H,3,5-6,8-11,13-14,16-18H2
• InChIKey: AQRRVXGEXWABNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclohex-3-en-1-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(cyclohex-3-en-1-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-cyclohexen-1-ylmethyl)-2-(3-pyridinylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2193884
• LogD (pH = 7.4): -0.48579827
• Log P: 2.3338752
• 摩尔折射率: 106.4675 cm^3
• 极化性: 41.050774 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4