2-[(4aR,8aR)-4a-hydroxy-7-(6-methylpyridazin-3-yl)-decahydro-2,7-naphthyridin-2-yl]-N-cyclopropylacetamide

• ChemBase编号: 579626
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@H]12[C@](CCN(c3nnc(cc3)C)C1)(CCN(C2)CC(=O)NC1CC1)O
• Canonical SMILES: O=C(CN1CC[C@@]2([C@H](C1)CN(CC2)c1ccc(nn1)C)O)NC1CC1
• InChI: InChI=1S/C18H27N5O2/c1-13-2-5-16(21-20-13)23-9-7-18(25)6-8-22(10-14(18)11-23)12-17(24)19-15-3-4-15/h2,5,14-15,25H,3-4,6-12H2,1H3,(H,19,24)/t14-,18-/m1/s1
• InChIKey: KOHJOUGWXVDZPK-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-(6-methylpyridazin-3-yl)-decahydro-2,7-naphthyridin-2-yl]-N-cyclopropylacetamide
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-(6-methylpyridazin-3-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-N-cyclopropylacetamide
• 别名: N-cyclopropyl-2-[(4aR*,8aR*)-4a-hydroxy-7-(6-methylpyridazin-3-yl)octahydro-2,7-naphthyridin-2(1H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.310875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6899147
• LogD (pH = 7.4): -1.1328694
• Log P: -0.88730997
• 摩尔折射率: 97.3341 cm^3
• 极化性: 36.578625 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.58
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4