(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(4-phenylbutanoyl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 595814
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)C(=O)CCCc1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CCCc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-22(2)20(26)24-14-12-21(27)11-13-23(15-18(21)16-24)19(25)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,18,27H,6,9-16H2,1-2H3/t18-,21-/m1/s1
• InChIKey: HQVXNRHMNLHREP-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.672207 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.386789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6239751
• LogD (pH = 7.4): 0.6239756
• Log P: 0.62397563
• 摩尔折射率: 105.1459 cm^3

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.69