(4aS,8aR)-1-butyl-6-[(5-methoxy-1H-indazol-3-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 698429
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c4c3cc(cc4)OC)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C21H30N4O2/c1-3-4-10-25-20-9-11-24(13-15(20)5-8-21(25)26)14-19-17-12-16(27-2)6-7-18(17)22-23-19/h6-7,12,15,20H,3-5,8-11,13-14H2,1-2H3,(H,22,23)/t15-,20+/m0/s1
• InChIKey: NLDOQNFWBYZVBE-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[(5-methoxy-1H-indazol-3-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[(5-methoxy-1H-indazol-3-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(5-methoxy-1H-indazol-3-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.078382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2868473
• LogD (pH = 7.4): 1.448643
• Log P: 2.0106695
• 摩尔折射率: 106.7928 cm^3
• 极化性: 42.375565 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.43
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6