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

• ChemBase编号: 783448
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2ncc(c(c2)O)OC)CC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-18-11-21-16(10-17(18)24)13-22-9-7-20(14-22)6-3-8-23(19(20)25)12-15-4-2-5-15/h10-11,15H,2-9,12-14H2,1H3,(H,21,24)
• InChIKey: FVCFVUFKVMHZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5767355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4562281
• LogD (pH = 7.4): 1.0919365
• Log P: 1.4942604
• 摩尔折射率: 99.5216 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5