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

• ChemBase编号: 529494
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)[C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C28H32N4O2S/c33-27(16-20-7-9-23(10-8-20)31-15-12-29-28(31)34)32-13-3-5-22-18-30(14-11-25(22)32)19-24-17-21-4-1-2-6-26(21)35-24/h1-2,4,6-10,17,22,25H,3,5,11-16,18-19H2,(H,29,34)/t22-,25+/m1/s1
• InChIKey: BCVGWWOYPWVXMW-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[(4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)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): -0.044004023
• LogD (pH = 7.4): 1.3833514
• Log P: 3.2818885
• 摩尔折射率: 139.0382 cm^3
• 极化性: 54.74686 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.32
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5