1-[1-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one

• ChemBase编号: 422903
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COC)CC(C2(CC1)CCN(Cc1ccc(cc1)OC)CC2)CO
• Canonical SMILES: COCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O4/c1-26-16-20(25)23-12-9-21(18(14-23)15-24)7-10-22(11-8-21)13-17-3-5-19(27-2)6-4-17/h3-6,18,24H,7-16H2,1-2H3
• InChIKey: WNKJVILHMHGICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-[(4-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
• 别名: [3-(methoxyacetyl)-9-(4-methoxybenzyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4128895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4772956
• LogD (pH = 7.4): -0.7412412
• Log P: 0.4601311
• 摩尔折射率: 105.7806 cm^3
• 极化性: 41.218105 Å^3
• 极化表面积: 62.24 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: 0.72
• LOG S: -2.56
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6