(4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 590881
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(CC(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCO)CC2)c([nH]nc1C)C
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H28N4O3/c1-12-15(13(2)20-19-12)10-18(25)21-8-6-16-14(11-21)4-5-17(24)22(16)7-3-9-23/h14,16,23H,3-11H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: ITSRCJKEHRCHNO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.050173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2214369
• LogD (pH = 7.4): -1.2183968
• Log P: -1.2183579
• 摩尔折射率: 95.9299 cm^3
• 极化性: 36.22202 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.14
• LOG S: -3.17
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5