(2E)-N-({7-[(2S)-2-acetamido-4-methylpentanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 325065
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1cccs1)C)NC(=O)C)C
• InChI: InChI=1S/C25H32N4O3S/c1-16(2)12-23(28-18(4)30)25(32)29-10-9-21-19(15-29)13-26-17(3)22(21)14-27-24(31)8-7-20-6-5-11-33-20/h5-8,11,13,16,23H,9-10,12,14-15H2,1-4H3,(H,27,31)(H,28,30)/b8-7+/t23-/m0/s1
• InChIKey: RRWMZIBHQPAAMW-MNQSQUENSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({7-[(2S)-2-acetamido-4-methylpentanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({7-[(2S)-2-acetamido-4-methylpentanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(N-acetyl-L-leucyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 12.736995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8588243
• LogD (pH = 7.4): 2.0269675
• Log P: 2.0296428
• 摩尔折射率: 130.8104 cm^3
• 极化性: 49.798862 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.14
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7