9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 395114
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCC1CCCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)CCC1CCCC1
• InChI: InChI=1S/C23H34N4O2/c1-18-14-25-20(15-24-18)16-27-17-23(9-8-22(27)29)10-12-26(13-11-23)21(28)7-6-19-4-2-3-5-19/h14-15,19H,2-13,16-17H2,1H3
• InChIKey: YXAOETXXDUGNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-cyclopentylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-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): 1.1056656
• LogD (pH = 7.4): 1.105681
• Log P: 1.1056812
• 摩尔折射率: 111.5668 cm^3
• 极化性: 43.681274 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 2.1
• LOG S: -3.9
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5