2-(cyclopropylmethyl)-8-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 725921
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1CCN(CC1)CCO)CCC2)CC1CC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H35N3O3/c25-13-12-22-10-5-18(6-11-22)20(27)23-9-1-7-21(15-23)8-4-19(26)24(16-21)14-17-2-3-17/h17-18,25H,1-16H2
• InChIKey: FDGBUEFTWGUYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-{[1-(2-hydroxyethyl)piperidin-4-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9373949
• LogD (pH = 7.4): -1.2119888
• Log P: 0.03461569
• 摩尔折射率: 105.228 cm^3
• 极化性: 41.06773 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5