9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695077
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCSC)CC2)CCc1cnccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)N
• InChI: InChI=1S/C21H32N4O2S/c1-28-14-6-18(22)20(27)24-12-8-21(9-13-24)7-4-19(26)25(16-21)11-5-17-3-2-10-23-15-17/h2-3,10,15,18H,4-9,11-14,16,22H2,1H3/t18-/m0/s1
• InChIKey: IYUHOPDRJDKSAU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-L-methionyl-2-(2-pyridin-3-ylethyl)-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): -2.3636289
• LogD (pH = 7.4): -0.6532477
• Log P: 0.39313182
• 摩尔折射率: 113.5744 cm^3
• 极化性: 44.441032 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 1.28
• LOG S: -1.94
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7