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

• ChemBase编号: 541858
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(nc(c(c1C)C)C)CC(=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)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-14-15(2)21-24(16(14)3)13-20(26)22-10-8-18-17(12-22)6-7-19(25)23(18)9-5-11-27-4/h17-18H,5-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: QWOUZQFSEHAGDV-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10014733
• LogD (pH = 7.4): -0.097927265
• Log P: -0.097898886
• 摩尔折射率: 115.7153 cm^3
• 极化性: 39.887535 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6