7-(cyclopropylmethyl)-2-(1-methyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 763158
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cccn1C)CC1CC1
• InChI: InChI=1S/C18H25N3O2/c1-19-9-2-4-15(19)16(22)21-11-8-18(13-21)7-3-10-20(17(18)23)12-14-5-6-14/h2,4,9,14H,3,5-8,10-13H2,1H3
• InChIKey: VVEIDSCVSQHTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(1-methyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2272844
• LogD (pH = 7.4): 1.2272859
• Log P: 1.2272859
• 摩尔折射率: 89.0177 cm^3
• 极化性: 33.76659 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.84
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3