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

• ChemBase编号: 359931
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(CC1)C1CCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O/c23-18-19(9-12-22(15-19)17-6-1-2-7-17)8-4-11-21(18)14-16-5-3-10-20-13-16/h3,5,10,13,17H,1-2,4,6-9,11-12,14-15H2
• InChIKey: GZHJNQNBYVRKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-cyclopentyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-cyclopentyl-7-(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): -1.5530263
• LogD (pH = 7.4): -1.0583932
• Log P: 2.003581
• 摩尔折射率: 91.4699 cm^3
• 极化性: 35.758152 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3