N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 443747
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)C1N(CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)N(C1CC1)Cc1cccc(c1)O)CCNCC2
• InChI: InChI=1S/C20H29N3O2/c1-22-14-20(7-9-21-10-8-20)12-18(22)19(25)23(16-5-6-16)13-15-3-2-4-17(24)11-15/h2-4,11,16,18,21,24H,5-10,12-14H2,1H3
• InChIKey: UENJZTZEAXBZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.415941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.702109
• LogD (pH = 7.4): -2.351743
• Log P: 0.41991648
• 摩尔折射率: 98.8792 cm^3
• 极化性: 38.78631 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 0.79
• LOG S: -1.8
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4