N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 467753
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(C(=O)NCc2cc(c(cc2)O)OC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccc(c(c1)OC)O)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O3/c1-4-9-24-15-21(7-10-23(2)11-8-21)13-17(24)20(26)22-14-16-5-6-18(25)19(12-16)27-3/h5-6,12,17,25H,4,7-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: WGVMBVFFRMGCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.698081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6310515
• LogD (pH = 7.4): -1.9996239
• Log P: 1.19184
• 摩尔折射率: 107.8018 cm^3
• 极化性: 42.033287 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.29
• LOG S: -3.04
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6