2-(cyclopropylmethyl)-8-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794181
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(CCOC)C)CCC2)CC1CC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C19H33N3O3/c1-20(10-11-25-2)13-18(24)21-9-3-7-19(14-21)8-6-17(23)22(15-19)12-16-4-5-16/h16H,3-15H2,1-2H3
• InChIKey: GUQZIRBHXNPOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[N-(2-methoxyethyl)-N-methylglycyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6290356
• LogD (pH = 7.4): -0.13372809
• Log P: 0.08261486
• 摩尔折射率: 97.6819 cm^3
• 极化性: 38.18652 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7