9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 756675
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H31N5O2/c1-15-11-24-18(12-23-15)13-26-14-21(5-4-19(26)27)6-8-25(9-7-21)20(28)16-2-3-17(22)10-16/h11-12,16-17H,2-10,13-14,22H2,1H3/t16-,17+/m0/s1
• InChIKey: CPMDXKGPBPEBFK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[(1S,3R)-3-aminocyclopentyl]carbonyl}-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): -4.0456157
• LogD (pH = 7.4): -3.641323
• Log P: -1.0210893
• 摩尔折射率: 105.7177 cm^3
• 极化性: 41.53232 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3