1-{5-[(4aR,8aR)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 425537
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)[C@H]2[C@@H](CN(C(=O)/C=C/c3sccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccc(c(c1)N1CCNC1=O)C)/C=C/c1cccs1
• InChI: InChI=1S/C26H30N4O3S/c1-18-6-7-19(16-23(18)30-14-11-27-26(30)33)25(32)29-12-2-4-20-17-28(13-10-22(20)29)24(31)9-8-21-5-3-15-34-21/h3,5-9,15-16,20,22H,2,4,10-14,17H2,1H3,(H,27,33)/b9-8+/t20-,22-/m1/s1
• InChIKey: HMKZEAMBLWKRBJ-OFPNUDFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4aR,8aR)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-decahydro-1,6-naphthyridine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(4aR,8aR)-6-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-octahydro-1,6-naphthyridine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[(4aR*,8aR*)-6-[(2E)-3-(2-thienyl)-2-propenoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5814137
• LogD (pH = 7.4): 2.5814147
• Log P: 2.5814147
• 摩尔折射率: 133.8685 cm^3
• 极化性: 50.162598 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.96
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4