(4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 314562
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc(cc3)C)CC2)CCC1=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C23H30N2O3S/c1-16-4-7-19(29-16)15-24-11-10-20-18(14-24)6-9-23(26)25(20)13-17-5-8-21(27-2)22(12-17)28-3/h4-5,7-8,12,18,20H,6,9-11,13-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: KXAFYYJTRJEYPD-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-6-[(5-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(3,4-dimethoxyphenyl)methyl]-6-[(5-methylthiophen-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3,4-dimethoxybenzyl)-6-[(5-methyl-2-thienyl)methyl]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): 0.11456901
• LogD (pH = 7.4): 1.5976633
• Log P: 3.4077806
• 摩尔折射率: 116.4483 cm^3
• 极化性: 45.06153 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.29
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4