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

• ChemBase编号: 658800
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCCn3cncc3)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N7O/c28-18-3-2-15-12-26(20-16-4-6-22-19(16)23-13-24-20)10-5-17(15)27(18)9-1-8-25-11-7-21-14-25/h4,6-7,11,13-15,17H,1-3,5,8-10,12H2,(H,22,23,24)/t15-,17+/m0/s1
• InChIKey: DTRZYTNRHLHRSC-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.322039
• LogD (pH = 7.4): 0.44745457
• Log P: 0.71061283
• 摩尔折射率: 107.6718 cm^3
• 极化性: 40.643295 Å^3
• 极化表面积: 82.94 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.57
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5