1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-3-phenylpropan-1-one

• ChemBase编号: 361382
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)CCc1ccccc1)C2)O)N1CCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N1CCCC1)O)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-20(9-8-18-6-2-1-3-7-18)24-14-10-22(28)11-15-25(17-19(22)16-24)21(27)23-12-4-5-13-23/h1-3,6-7,19,28H,4-5,8-17H2/t19-,22-/m1/s1
• InChIKey: XVZAWZNMQXYJEH-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-decahydro-2,7-naphthyridin-2-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-(pyrrolidine-1-carbonyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-3-phenylpropan-1-one
• 别名: (4aR*,8aR*)-2-(3-phenylpropanoyl)-7-(pyrrolidin-1-ylcarbonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58520365
• LogD (pH = 7.4): 0.58520436
• Log P: 0.5852044
• 摩尔折射率: 108.0859 cm^3
• 极化性: 41.78667 Å^3
• 极化表面积: 64.09 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: 2.11
• LOG S: -3.81
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3