7-(cyclopropylmethyl)-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 456340
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cc[nH]c1C)CC1CC1
• InChI: InChI=1S/C18H25N3O2/c1-13-15(5-8-19-13)16(22)21-10-7-18(12-21)6-2-9-20(17(18)23)11-14-3-4-14/h5,8,14,19H,2-4,6-7,9-12H2,1H3
• InChIKey: CZJLYOOXGBNJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2831686
• LogD (pH = 7.4): 1.28317
• Log P: 1.28317
• 摩尔折射率: 89.3932 cm^3
• 极化性: 33.769833 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.020446
• 质子受体: 2