(4aS,8aR)-1-butyl-6-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 692697
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H28N4O3/c1-2-3-11-24-18-10-12-23(13-15(18)8-9-19(24)26)20(27)14-25-21(28)16-6-4-5-7-17(16)22-25/h4-7,15,18,22H,2-3,8-14H2,1H3/t15-,18+/m0/s1
• InChIKey: IUZMDYZMNCDHNW-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[2-(3-oxo-1H-indazol-2-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.049444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7939419
• LogD (pH = 7.4): 1.7931218
• Log P: 1.7940766
• 摩尔折射率: 107.5919 cm^3
• 极化性: 40.336735 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.2
• LOG S: -3.88
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5