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

• ChemBase编号: 450783
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c4c(ccc3OC)cccc4)CC2)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1CN1CC[C@H]3[C@@H](C1)CCC(=O)N3CCCN1CCCC1=O)cccc2
• InChI: InChI=1S/C27H35N3O3/c1-33-25-11-9-20-6-2-3-7-22(20)23(25)19-28-17-13-24-21(18-28)10-12-27(32)30(24)16-5-15-29-14-4-8-26(29)31/h2-3,6-7,9,11,21,24H,4-5,8,10,12-19H2,1H3/t21-,24+/m1/s1
• InChIKey: QYRFPBOTCQWPRS-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2-methoxy-1-naphthyl)methyl]-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): -1.4540167
• LogD (pH = 7.4): 0.077543214
• Log P: 1.804215
• 摩尔折射率: 129.9275 cm^3
• 极化性: 51.57576 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: 2.73
• LOG S: -1.53
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6