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

• ChemBase编号: 613608
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1sc(cc1)c1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(s1)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C22H29N3O2S/c1-23(2)21(26)25-13-11-22(27)10-12-24(14-18(22)15-25)16-19-8-9-20(28-19)17-6-4-3-5-7-17/h3-9,18,27H,10-16H2,1-2H3/t18-,22-/m1/s1
• InChIKey: FFDFRLQZVRDSGD-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-phenylthiophen-2-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(5-phenylthiophen-2-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(5-phenyl-2-thienyl)methyl]octahydro-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): -1.1536784
• LogD (pH = 7.4): 0.50934917
• Log P: 1.95489
• 摩尔折射率: 113.3736 cm^3
• 极化性: 45.062378 Å^3
• 极化表面积: 47.02 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: 2.73
• LOG S: -4.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3