8-[(3-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 427250
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(OC)ccc1)CC2)C
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3/c1-19-13-18(11-16(19)17(21)22)6-8-20(9-7-18)12-14-4-3-5-15(10-14)23-2/h3-5,10,16H,6-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: DSPVYRAJLIPPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(3-methoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-methoxybenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6549404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7858846
• LogD (pH = 7.4): -2.0386224
• Log P: -1.0277743
• 摩尔折射率: 89.8294 cm^3
• 极化性: 35.20529 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4