9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 590937
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](CC(C)C)NC)CC2)Cc1ccncc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)14-19(23-3)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-18-5-10-24-11-6-18/h5-6,10-11,17,19,23H,4,7-9,12-16H2,1-3H3/t19-/m0/s1
• InChIKey: GABGMGBPMIGLDB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N-methyl-L-leucyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0616827
• LogD (pH = 7.4): -0.5824468
• Log P: 1.1397328
• 摩尔折射率: 110.1789 cm^3
• 极化性: 43.218037 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6