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

• ChemBase编号: 517358
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H27N3O3/c1-2-10-22-15-9-11-21(12-13(15)7-8-17(22)23)19(24)18-14-5-3-4-6-16(14)25-20-18/h13,15H,2-12H2,1H3/t13-,15+/m0/s1
• InChIKey: XWHYGKMZCVXIPQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-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): 1.642577
• LogD (pH = 7.4): 1.6425775
• Log P: 1.6425775
• 摩尔折射率: 95.1485 cm^3
• 极化性: 35.691845 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3