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

• ChemBase编号: 577394
• 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)CCN(C(=O)[C@@H](NC)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-14-10-22-16(11-21-14)12-24-13-19(5-4-17(24)25)6-8-23(9-7-19)18(26)15(2)20-3/h10-11,15,20H,4-9,12-13H2,1-3H3/t15-/m0/s1
• InChIKey: DNWRKVGHPVFDLM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-(methylamino)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-(methylamino)propanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N-methyl-L-alanyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.137669
• LogD (pH = 7.4): -2.6376793
• Log P: -1.1192077
• 摩尔折射率: 98.4177 cm^3
• 极化性: 38.57965 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.6
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4