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

• ChemBase编号: 697186
• 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](N)CC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C)N
• InChI: InChI=1S/C19H29N5O2/c1-3-16(20)18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-15-11-21-14(2)10-22-15/h10-11,16H,3-9,12-13,20H2,1-2H3/t16-/m0/s1
• InChIKey: OFNOIJBJLHFTQU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-aminobutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-aminobutanoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2S)-2-aminobutanoyl]-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): -3.713327
• LogD (pH = 7.4): -2.103618
• Log P: -1.0292658
• 摩尔折射率: 98.1671 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.86
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4