7-(cyclopropylmethyl)-2-{2-[methyl(phenyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 663849
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CN(c2ccccc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CN(c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-22(18-6-3-2-4-7-18)15-19(25)24-13-11-21(16-24)10-5-12-23(20(21)26)14-17-8-9-17/h2-4,6-7,17H,5,8-16H2,1H3
• InChIKey: YILLYGPTCJFPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[methyl(phenyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[methyl(phenyl)amino]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(N-methyl-N-phenylglycyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.58115
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9321672
• LogD (pH = 7.4): 1.9321688
• Log P: 1.9321688
• 摩尔折射率: 102.7417 cm^3
• 极化性: 39.322784 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5