(2R)-2-amino-3-(ethylsulfanyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

• ChemBase编号: 364023
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@@H](N)CSCC
• Canonical SMILES: CCSC[C@@H](C(=O)NCc1c(C)ncc2c1CCNC2)N
• InChI: InChI=1S/C15H24N4OS/c1-3-21-9-14(16)15(20)19-8-13-10(2)18-7-11-6-17-5-4-12(11)13/h7,14,17H,3-6,8-9,16H2,1-2H3,(H,19,20)/t14-/m0/s1
• InChIKey: KPIXCLJFUHTQKH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(ethylsulfanyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• IUPAC传统名: (2R)-2-amino-3-(ethylsulfanyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
• 别名: S-ethyl-N~1~-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-L-cysteinamide

理论计算性质

JChem

• Acid pKa: 15.245843
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7019396
• LogD (pH = 7.4): -2.4786248
• Log P: -0.2369785
• 摩尔折射率: 87.9961 cm^3
• 极化性: 34.27496 Å^3
• 极化表面积: 80.04 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: 3
• Log P: 0.14
• LOG S: -1.58
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6