(4aS,8aR)-6-[2-(pyrrolidin-1-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 330924
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN3CCCC3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)CN1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c24-19-6-5-16-14-22(20(25)15-21-9-1-2-10-21)11-8-18(16)23(19)12-7-17-4-3-13-26-17/h3-4,13,16,18H,1-2,5-12,14-15H2/t16-,18+/m0/s1
• InChIKey: ADOGCPBRPDKFQJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(pyrrolidin-1-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(pyrrolidin-1-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(pyrrolidin-1-ylacetyl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2637608
• LogD (pH = 7.4): 0.49559787
• Log P: 1.1656407
• 摩尔折射率: 103.9596 cm^3
• 极化性: 40.213146 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.38
• LOG S: -3.97
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5