(4aS,8aR)-1-butyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 357405
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H29N3O3/c1-2-3-11-23-16-10-12-22(13-14(16)8-9-18(23)24)20(25)19-15-6-4-5-7-17(15)26-21-19/h14,16H,2-13H2,1H3/t14-,16+/m0/s1
• InChIKey: VPLVNEYLNYLPTO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0871458
• LogD (pH = 7.4): 2.087146
• Log P: 2.087146
• 摩尔折射率: 99.7495 cm^3
• 极化性: 37.52507 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4