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

• ChemBase编号: 436185
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1([C@@H]2[C@@H](CN(C3C4CC5CC3CC(C4)C5)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H34N2O3/c29-25-4-2-19-14-27(26-20-8-17-7-18(10-20)11-21(26)9-17)6-5-22(19)28(25)13-16-1-3-23-24(12-16)31-15-30-23/h1,3,12,17-22,26H,2,4-11,13-15H2/t17?,18?,19-,20?,21?,22+,26?/m1/s1
• InChIKey: UJSREYYMEBQBQK-LERYQFISSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(adamantan-2-yl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(adamantan-2-yl)-1-(2H-1,3-benzodioxol-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2-adamantyl)-1-(1,3-benzodioxol-5-ylmethyl)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): -0.25692755
• LogD (pH = 7.4): 0.04206568
• Log P: 3.2389438
• 摩尔折射率: 118.1802 cm^3
• 极化性: 46.868946 Å^3
• 极化表面积: 42.01 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: 3.55
• LOG S: -2.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3