8-(2-amino-2-methylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 691141
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C(N)(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-9-22-15(10-21-14)11-24-13-19(7-5-16(24)25)6-4-8-23(12-19)17(26)18(2,3)20/h9-10H,4-8,11-13,20H2,1-3H3
• InChIKey: BGFGUDOTSZWONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-2-methylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-2-methylpropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-methylalanyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7436738
• LogD (pH = 7.4): -2.2162037
• Log P: -0.9631148
• 摩尔折射率: 98.2024 cm^3
• 极化性: 38.57965 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3