1-[(4aR,8aR)-7-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 793548
• 分子式: C16H25ClN4O3
• 平均质量: 356.8477
• 单一同位素质量: 356.16151836
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CCn1ncc(c1)Cl)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCn1ncc(c1)Cl)O
• InChI: InChI=1S/C16H25ClN4O3/c1-24-12-15(22)20-5-3-16(23)2-4-19(9-13(16)10-20)6-7-21-11-14(17)8-18-21/h8,11,13,23H,2-7,9-10,12H2,1H3/t13-,16-/m1/s1
• InChIKey: SPLTVQITCPVRFO-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-[2-(4-chloropyrazol-1-yl)ethyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9328945
• LogD (pH = 7.4): -1.2364793
• Log P: -0.7806984
• 摩尔折射率: 102.7313 cm^3
• 极化性: 35.570705 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.31
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5