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

• ChemBase编号: 475967
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccncc2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)Cc2ccncc2)cc(c1OC)OC
• InChI: InChI=1S/C24H31N3O4/c1-29-21-12-18(13-22(30-2)24(21)31-3)15-27-20-8-11-26(14-17-6-9-25-10-7-17)16-19(20)4-5-23(27)28/h6-7,9-10,12-13,19-20H,4-5,8,11,14-16H2,1-3H3/t19-,20+/m1/s1
• InChIKey: ZMZWWDMJLDHQMW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(pyridin-4-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(pyridin-4-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-pyridinylmethyl)-1-(3,4,5-trimethoxybenzyl)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): -1.4527661
• LogD (pH = 7.4): 0.28910094
• Log P: 1.4736948
• 摩尔折射率: 118.8084 cm^3
• 极化性: 46.26912 Å^3
• 极化表面积: 64.13 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: 1.14
• LOG S: -1.34
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4