(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 419542
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H34N4O3/c1-15-16(2)22-25(17(15)3)12-9-20(26)23-11-8-19-18(14-23)6-7-21(27)24(19)10-5-13-28-4/h18-19H,5-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: KBGIDWRAQVLLQB-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.49
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.13641715
• LogD (pH = 7.4): 0.1390798
• Log P: 0.13911386
• 摩尔折射率: 120.4147 cm^3
• 极化性: 41.723682 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4