(4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 693278
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cc(c(cc3C)OC)C)CC2)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCCN1CCCC1=O
• InChI: InChI=1S/C25H37N3O3/c1-18-15-23(31-3)19(2)14-21(18)17-26-13-9-22-20(16-26)7-8-25(30)28(22)12-5-11-27-10-4-6-24(27)29/h14-15,20,22H,4-13,16-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: DOLXOZRAKGAHNJ-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxy-2,5-dimethylbenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]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): -1.3922406
• LogD (pH = 7.4): 0.16793057
• Log P: 1.841581
• 摩尔折射率: 123.5597 cm^3
• 极化性: 47.594788 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -0.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6