2-[2-(1H-imidazol-4-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764756
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](CC(C)C)NC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CC(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)12-18(22-3)20(28)25-10-7-21(8-11-25)6-4-19(27)26(14-21)9-5-17-13-23-15-24-17/h13,15-16,18,22H,4-12,14H2,1-3H3,(H,23,24)/t18-/m0/s1
• InChIKey: BTMBNWGJWYSORA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(2S)-4-methyl-2-(methylamino)pentanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(N-methyl-L-leucyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3234124
• LogD (pH = 7.4): -1.2151461
• Log P: 0.55741984
• 摩尔折射率: 109.4678 cm^3
• 极化性: 42.78143 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7