(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 679887
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)c1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C22H29N5O2/c1-25(2)21(28)27-11-9-22(29)8-10-26(15-19(22)16-27)14-17-12-23-20(24-13-17)18-6-4-3-5-7-18/h3-7,12-13,19,29H,8-11,14-16H2,1-2H3/t19-,22-/m1/s1
• InChIKey: DAHPEEKADVUUCN-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5005985
• LogD (pH = 7.4): 0.24946252
• Log P: 0.8359513
• 摩尔折射率: 123.6388 cm^3
• 极化性: 43.941418 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3