(4aS,8aR)-1-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 505727
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)N3CCCC3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20-9-8-18-16-23(21(26)22-12-4-5-13-22)14-11-19(18)24(20)15-10-17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2/t18-,19+/m0/s1
• InChIKey: XAUGMHWKEPWXBJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-phenylethyl)-6-(pyrrolidine-1-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-phenylethyl)-6-(pyrrolidin-1-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4750667
• LogD (pH = 7.4): 1.4750675
• Log P: 1.4750675
• 摩尔折射率: 102.0004 cm^3
• 极化性: 39.317524 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3