(4aS,8aR)-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 631160
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncn3)[nH]cc4)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5OS/c26-18-4-3-14-12-24(20-16-5-8-21-19(16)22-13-23-20)9-7-17(14)25(18)10-6-15-2-1-11-27-15/h1-2,5,8,11,13-14,17H,3-4,6-7,9-10,12H2,(H,21,22,23)/t14-,17+/m0/s1
• InChIKey: YBCXPKCUTOJZRY-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.562753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1699263
• LogD (pH = 7.4): 2.4752605
• Log P: 2.6697419
• 摩尔折射率: 107.2338 cm^3
• 极化性: 40.636612 Å^3
• 极化表面积: 65.12 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: 2.48
• LOG S: -4.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4