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

• ChemBase编号: 317755
• 分子式: C33H38N2O5
• 平均质量: 542.66522
• 单一同位素质量: 542.27807233
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(CC(=O)N2CC[C@H]3[C@@H](C2)CCC(=O)N3CC(c2ccccc2)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C33H38N2O5/c1-38-29-18-23(19-30(39-2)33(29)40-3)20-32(37)34-17-16-28-26(21-34)14-15-31(36)35(28)22-27(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-13,18-19,26-28H,14-17,20-22H2,1-3H3/t26-,28+/m1/s1
• InChIKey: LUEJGQBHJGXIKP-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8155658
• LogD (pH = 7.4): 3.8155663
• Log P: 3.8155663
• 摩尔折射率: 154.6674 cm^3
• 极化性: 60.1257 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.48
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6