7-cyclopentyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 718478
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(=O)C2(CN(Cc3ncc(c(c3)O)OC)CC2)CCCN1C1CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-18-12-21-15(11-17(18)24)13-22-10-8-20(14-22)7-4-9-23(19(20)25)16-5-2-3-6-16/h11-12,16H,2-10,13-14H2,1H3,(H,21,24)
• InChIKey: GGHMXVUUKRRBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.5656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.293994
• LogD (pH = 7.4): 1.2416714
• Log P: 1.6238164
• 摩尔折射率: 99.3918 cm^3
• 极化性: 38.888477 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.12
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4