1-[(4aR,8aS)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 600321
• 分子式: C27H37N3O2S
• 平均质量: 467.66658
• 单一同位素质量: 467.26064844
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)C[C@@H]2[C@@H](N(Cc3scc(c3)CN3CCCC3)CCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C27H37N3O2S/c1-32-24-8-6-21(7-9-24)16-27(31)30-14-10-26-23(18-30)5-4-13-29(26)19-25-15-22(20-33-25)17-28-11-2-3-12-28/h6-9,15,20,23,26H,2-5,10-14,16-19H2,1H3/t23-,26+/m1/s1
• InChIKey: UXXZHHQUAHKTLB-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• 别名: (4aR*,8aS*)-6-[(4-methoxyphenyl)acetyl]-1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4557507
• LogD (pH = 7.4): 0.78307813
• Log P: 3.5554466
• 摩尔折射率: 135.7675 cm^3
• 极化性: 52.624928 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6