(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-cyclopropanecarbonyl-decahydro-1,6-naphthyridine

• ChemBase编号: 671594
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C(=O)C2CC2)[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)C1CC1
• InChI: InChI=1S/C21H26N2OS/c24-21(15-7-8-15)23-10-3-5-17-13-22(11-9-19(17)23)14-18-12-16-4-1-2-6-20(16)25-18/h1-2,4,6,12,15,17,19H,3,5,7-11,13-14H2/t17-,19+/m1/s1
• InChIKey: REPFSNZVUWPUOZ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-cyclopropanecarbonyl-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-cyclopropanecarbonyl-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(cyclopropylcarbonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.08106948
• LogD (pH = 7.4): 1.5084258
• Log P: 3.4069629
• 摩尔折射率: 102.1322 cm^3
• 极化性: 40.996075 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3