methyl 2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxylate

• ChemBase编号: 386543
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC2(C1)CCN(c1c(C(=O)OC)cccn1)CC2)CC(C)C
• Canonical SMILES: COC(=O)c1cccnc1N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)12-22-13-19(11-16(22)23)6-9-21(10-7-19)17-15(18(24)25-3)5-4-8-20-17/h4-5,8,14H,6-7,9-13H2,1-3H3
• InChIKey: KZTICWMJPXOERP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxylate
• 别名: methyl 2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0709832
• LogD (pH = 7.4): 2.1447961
• Log P: 2.1458297
• 摩尔折射率: 96.9738 cm^3
• 极化性: 36.85711 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5