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

• ChemBase编号: 604968
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3oc(cc3)c3ccc(cc3)OC)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C26H27N3O4/c1-32-21-7-4-19(5-8-21)23-9-10-24(33-23)26(31)28-14-12-22-20(17-28)6-11-25(30)29(22)16-18-3-2-13-27-15-18/h2-5,7-10,13,15,20,22H,6,11-12,14,16-17H2,1H3/t20-,22+/m1/s1
• InChIKey: FNDZKGKACDQHJU-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[5-(4-methoxyphenyl)-2-furoyl]-1-(3-pyridinylmethyl)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): 1.7008425
• LogD (pH = 7.4): 1.7720966
• Log P: 1.7731061
• 摩尔折射率: 123.6157 cm^3
• 极化性: 48.51614 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.65
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4