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

• ChemBase编号: 695828
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@H](CN(C(=O)CC3CC3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c24-20-9-8-18-15-22(21(25)14-17-6-7-17)12-11-19(18)23(20)13-10-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2/t18-,19+/m0/s1
• InChIKey: REGXXBSMTAOLSA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-cyclopropylacetyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-cyclopropylacetyl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(cyclopropylacetyl)-1-(2-phenylethyl)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): 1.9238604
• LogD (pH = 7.4): 1.9238611
• Log P: 1.9238611
• 摩尔折射率: 97.9636 cm^3
• 极化性: 38.180717 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5