(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-phenylpyrimidin-4-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 853957
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n1c(N2C[C@H]3[C@](CCN(C(=O)N(C)C)C3)(CC2)O)cc(nc1c1ccccc1)C
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)c1cc(C)nc(n1)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C22H29N5O2/c1-16-13-19(24-20(23-16)17-7-5-4-6-8-17)26-11-9-22(29)10-12-27(15-18(22)14-26)21(28)25(2)3/h4-8,13,18,29H,9-12,14-15H2,1-3H3/t18-,22-/m1/s1
• InChIKey: WRBVOYNHTGIWDC-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-phenylpyrimidin-4-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-phenylpyrimidin-4-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(6-methyl-2-phenylpyrimidin-4-yl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.386916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1734765
• LogD (pH = 7.4): 1.9078479
• Log P: 1.9334776
• 摩尔折射率: 124.4297 cm^3
• 极化性: 43.474644 Å^3
• 极化表面积: 72.8 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: 2.13
• LOG S: -3.9
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2