1-[(4aR,8aR)-4a-hydroxy-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 318930
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1c(C)sc2c1cccc2)O
• InChI: InChI=1S/C21H28N2O3S/c1-15-18(17-5-3-4-6-19(17)27-15)13-22-9-7-21(25)8-10-23(12-16(21)11-22)20(24)14-26-2/h3-6,16,25H,7-14H2,1-2H3/t16-,21-/m1/s1
• InChIKey: AQVRCCALJFTHTK-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(2-methyl-1-benzothiophen-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(methoxyacetyl)-7-[(2-methyl-1-benzothien-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6851143
• LogD (pH = 7.4): -0.24165589
• Log P: 1.6320347
• 摩尔折射率: 107.9431 cm^3
• 极化性: 42.933857 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4