(4aR,8aR)-7-(1-benzofuran-5-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 476146
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(occ2)cc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc2c(c1)cco2)O)N(C)C
• InChI: InChI=1S/C20H27N3O3/c1-21(2)19(24)23-9-7-20(25)6-8-22(13-17(20)14-23)12-15-3-4-18-16(11-15)5-10-26-18/h3-5,10-11,17,25H,6-9,12-14H2,1-2H3/t17-,20-/m1/s1
• InChIKey: ZTVMDGUKKQDLDA-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-(1-benzofuran-5-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-(1-benzofuran-5-ylmethyl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-(1-benzofuran-5-ylmethyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1877313
• LogD (pH = 7.4): -0.41791877
• Log P: 0.5572007
• 摩尔折射率: 100.4045 cm^3
• 极化性: 39.830112 Å^3
• 极化表面积: 60.16 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.17
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 2