N-({3-methyl-7-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 419456
• 分子式: C24H29N5O2S2
• 平均质量: 483.64936
• 单一同位素质量: 483.17626719
• SMILES: N1(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CSc1ccccc1)C
• InChI: InChI=1S/C24H29N5O2S2/c1-15-10-21(28-24(32)27-15)23(31)29-9-8-19-17(13-29)11-25-16(2)20(19)12-26-22(30)14-33-18-6-4-3-5-7-18/h3-7,11,15,21H,8-10,12-14H2,1-2H3,(H,26,30)(H2,27,28,32)/t15-,21+/m1/s1
• InChIKey: TZMHCYPZBFTWBS-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-[(3-methyl-7-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.983924
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.052044
• LogD (pH = 7.4): 1.2202055
• Log P: 1.2228793
• 摩尔折射率: 136.367 cm^3
• 极化性: 52.591457 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: 1.37
• LOG S: -5.32
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6