(2E)-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)-3-phenylprop-2-enamide

• ChemBase编号: 847953
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: N1(C(=O)[C@H]2NC(=S)N[C@@H](C2)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: C[C@H]1NC(=S)N[C@@H](C1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C25H29N5O2S/c1-16-12-22(29-25(33)28-16)24(32)30-11-10-20-19(15-30)13-26-17(2)21(20)14-27-23(31)9-8-18-6-4-3-5-7-18/h3-9,13,16,22H,10-12,14-15H2,1-2H3,(H,27,31)(H2,28,29,33)/b9-8+/t16-,22+/m1/s1
• InChIKey: ZMPXYTNXQGSHLC-HKEMUXKASA-N

名称和登记号

名称

• IUPAC标准名: (2E)-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)-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-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)-3-phenylprop-2-enamide
• 别名: (2E)-N-[(3-methyl-7-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 14.002669
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4200348
• LogD (pH = 7.4): 1.5881797
• Log P: 1.5908532
• 摩尔折射率: 134.3778 cm^3
• 极化性: 51.218582 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.81
• LOG S: -6.18
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 5