(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-[methyl(phenyl)amino]acetyl}-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 522486
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CN(c1ccccc1)C)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CN(c1ccccc1)C
• InChI: InChI=1S/C20H30N4O3/c1-21(2)19(26)24-12-10-20(27)9-11-23(13-16(20)14-24)18(25)15-22(3)17-7-5-4-6-8-17/h4-8,16,27H,9-15H2,1-3H3/t16-,20-/m1/s1
• InChIKey: VXELMEWWGQNSTI-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-[methyl(phenyl)amino]acetyl}-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-[methyl(phenyl)amino]acetyl}-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(N-methyl-N-phenylglycyl)octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.38676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31688347
• LogD (pH = 7.4): -0.31688288
• Log P: -0.31688285
• 摩尔折射率: 105.1495 cm^3
• 极化性: 39.98378 Å^3
• 极化表面积: 67.33 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.01
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3