(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 636573
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CC2CCCCC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H32N2O3/c26-23-9-7-19-15-24(13-17-4-2-1-3-5-17)11-10-20(19)25(23)14-18-6-8-21-22(12-18)28-16-27-21/h6,8,12,17,19-20H,1-5,7,9-11,13-16H2/t19-,20+/m1/s1
• InChIKey: DEGYVFRYGOZGET-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29963362
• LogD (pH = 7.4): 0.4220028
• Log P: 3.1774247
• 摩尔折射率: 108.475 cm^3
• 极化性: 42.801052 Å^3
• 极化表面积: 42.01 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: 3.64
• LOG S: -2.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4