1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 647052
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Cc2cc3c([nH]c4c3cccc4)cc2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CNCC2)O)Cc1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H25N3O2/c26-21(25-10-8-22(27)7-9-23-13-16(22)14-25)12-15-5-6-20-18(11-15)17-3-1-2-4-19(17)24-20/h1-6,11,16,23-24,27H,7-10,12-14H2/t16-,22-/m0/s1
• InChIKey: FIHYIDIBHIQNFV-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-yl]-2-(9H-carbazol-3-yl)ethanone
• 别名: (4aS*,8aS*)-2-(9H-carbazol-3-ylacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.284018
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0590165
• LogD (pH = 7.4): -1.0521716
• Log P: 1.1287293
• 摩尔折射率: 105.3221 cm^3
• 极化性: 43.39764 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.4
• LOG S: -5.01
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2