methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate

• ChemBase编号: 751584
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCCO)CCC2)c(C(=O)OC)cccn1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ncccc2C(=O)OC)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-26-18(25)15-5-2-9-20-17(15)22-10-3-7-19(14-22)8-6-16(24)21(13-19)11-4-12-23/h2,5,9,23H,3-4,6-8,10-14H2,1H3
• InChIKey: HMIYQZNWUGSQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• 别名: methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79788774
• LogD (pH = 7.4): 0.87083995
• Log P: 0.87186027
• 摩尔折射率: 98.8343 cm^3
• 极化性: 37.503384 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6