1-(4-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 762230
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)[C@H]2[C@@H](CN(CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)9-13-26-14-10-22-20(17-26)4-3-12-28(22)23(29)16-19-5-7-21(8-6-19)27-15-11-25-24(27)30/h5-8,18,20,22H,3-4,9-17H2,1-2H3,(H,25,30)/t20-,22-/m1/s1
• InChIKey: HMWNRHGDJXBCBN-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(4aR,8aR)-6-(3-methylbutyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[(4aR,8aR)-6-(3-methylbutyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2926726
• LogD (pH = 7.4): -0.32327422
• Log P: 2.1598692
• 摩尔折射率: 119.7236 cm^3
• 极化性: 46.352077 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.03
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5