7-(cyclopropylmethyl)-2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 682513
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2n(ccc2)c2cnccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cccn1c1cccnc1)CC1CC1
• InChI: InChI=1S/C22H28N4O/c27-21-22(8-3-11-25(21)15-18-6-7-18)9-13-24(17-22)16-20-5-2-12-26(20)19-4-1-10-23-14-19/h1-2,4-5,10,12,14,18H,3,6-9,11,13,15-17H2
• InChIKey: PTZFDJVIUUKGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -1.1284735
• LogD (pH = 7.4): 0.42297345
• Log P: 2.3109763
• 摩尔折射率: 116.6286 cm^3
• 极化性: 41.910133 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5