8-[6-(methoxymethyl)pyridine-2-carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 824393
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1nc(COC)ccc1)CC2
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-16-19(18-7-4-3-5-8-18)15-23(25)11-13-26(14-12-23)22(27)21-10-6-9-20(24-21)17-28-2/h3-10,19H,11-17H2,1-2H3
• InChIKey: CFJSJLMZEOOXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(methoxymethyl)pyridine-2-carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[6-(methoxymethyl)pyridine-2-carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-{[6-(methoxymethyl)-2-pyridinyl]carbonyl}-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1675397
• LogD (pH = 7.4): -0.008240595
• Log P: 2.251814
• 摩尔折射率: 110.8941 cm^3
• 极化性: 42.799698 Å^3
• 极化表面积: 45.67 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: 1.69
• LOG S: -3.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4