9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 426482
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C20H32N6O2/c1-24-12-15(21)10-17(24)19(28)25-8-5-20(6-9-25)4-2-18(27)26(13-20)7-3-16-11-22-14-23-16/h11,14-15,17H,2-10,12-13,21H2,1H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: BVUJUMUNFZUFIM-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4S)-4-amino-1-methyl-L-prolyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.1019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5962405
• LogD (pH = 7.4): -3.5232008
• Log P: -1.5192323
• 摩尔折射率: 106.8567 cm^3
• 极化性: 41.74808 Å^3
• 极化表面积: 98.56 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: 2
• Log P: -1.07
• LOG S: -2.43
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 4