7-[(3-methylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 721041
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O/c1-18-5-2-6-19(13-18)16-25-11-4-8-22(21(25)26)9-12-24(17-22)15-20-7-3-10-23-14-20/h2-3,5-7,10,13-14H,4,8-9,11-12,15-17H2,1H3
• InChIKey: QORGRKBSKCCERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38517228
• LogD (pH = 7.4): 1.130026
• Log P: 2.8867736
• 摩尔折射率: 104.7105 cm^3
• 极化性: 40.49111 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: 2.59
• LOG S: -2.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4