methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate

• ChemBase编号: 695025
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(C(=O)OC)cc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2ccc(cn2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-26-18(25)15-4-5-16(20-12-15)21-9-2-7-19(13-21)8-6-17(24)22(14-19)10-3-11-23/h4-5,12,23H,2-3,6-11,13-14H2,1H3
• InChIKey: WDFWMGAJYRUHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-3-carboxylate
• 别名: methyl 6-[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): 0.83024824
• LogD (pH = 7.4): 0.871309
• Log P: 0.87186027
• 摩尔折射率: 98.8343 cm^3
• 极化性: 37.50158 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: 1.27
• LOG S: -2.92
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6