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

• ChemBase编号: 592041
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(N2CC3(CN(C(=O)CC3)C(C)C)CCC2)c(C(=O)OC)cccn1
• Canonical SMILES: COC(=O)c1cccnc1N1CCCC2(C1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)22-13-19(9-7-16(22)23)8-5-11-21(12-19)17-15(18(24)25-3)6-4-10-20-17/h4,6,10,14H,5,7-9,11-13H2,1-3H3
• InChIKey: IQWJSJIDVKTVAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.201413
• LogD (pH = 7.4): 2.2743652
• Log P: 2.2753856
• 摩尔折射率: 96.844 cm^3
• 极化性: 36.857094 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.48
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4