3-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 395099
• 分子式: C23H26N2O2S
• 平均质量: 394.52974
• 单一同位素质量: 394.17149908
• SMILES: N1(C(=O)C2c3c(C(=O)C2)cccc3)[C@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCC[C@H]2[C@H]1CCN(C2)Cc1ccsc1
• InChI: InChI=1S/C23H26N2O2S/c26-22-12-20(18-5-1-2-6-19(18)22)23(27)25-9-3-4-17-14-24(10-7-21(17)25)13-16-8-11-28-15-16/h1-2,5-6,8,11,15,17,20-21H,3-4,7,9-10,12-14H2/t17-,20?,21-/m1/s1
• InChIKey: LJXZMGWPPMBOGJ-UBCDJDFNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridine-1-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-octahydro-1,6-naphthyridine-1-carbonyl]-2,3-dihydroinden-1-one
• 别名: 3-{[(4aR*,8aR*)-6-(3-thienylmethyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1-indanone

理论计算性质

JChem

• Acid pKa: 14.335049
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17352012
• LogD (pH = 7.4): 1.9418502
• Log P: 2.6817906
• 摩尔折射率: 112.0365 cm^3
• 极化性: 43.105583 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3