1-[1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one

• ChemBase编号: 626075
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)COC)CC(C2(CC1)CCN(Cc1nc(ccc1)C)CC2)CO
• Canonical SMILES: COCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H31N3O3/c1-16-4-3-5-18(21-16)13-22-9-6-20(7-10-22)8-11-23(12-17(20)14-24)19(25)15-26-2/h3-5,17,24H,6-15H2,1-2H3
• InChIKey: YDQYMAVUPTWXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
• 别名: {3-(methoxyacetyl)-9-[(6-methylpyridin-2-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• 摩尔折射率: 101.2298 cm^3
• 极化性: 39.567726 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.4128895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9419262
• LogD (pH = 7.4): -1.1607784
• Log P: -0.387028

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.65