(4aR,8aS)-1-(pyridin-3-ylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 407670
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1cc(CC(=O)N2CC[C@H]3[C@@H](C2)CCC(=O)N3Cc2cccnc2)cc(c1OC)OC
• InChI: InChI=1S/C25H31N3O5/c1-31-21-11-18(12-22(32-2)25(21)33-3)13-24(30)27-10-8-20-19(16-27)6-7-23(29)28(20)15-17-5-4-9-26-14-17/h4-5,9,11-12,14,19-20H,6-8,10,13,15-16H2,1-3H3/t19-,20+/m1/s1
• InChIKey: QJQGUFVYVUUOLH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(pyridin-3-ylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(3-pyridinylmethyl)-6-[(3,4,5-trimethoxyphenyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7381922
• LogD (pH = 7.4): 0.80944633
• Log P: 0.8104558
• 摩尔折射率: 123.1889 cm^3
• 极化性: 47.814716 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.08
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 4