(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 520806
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(Cc4sc5c(c4)cccc5)CC3)CCC2)n(ncc1)C
• Canonical SMILES: Cn1nccc1C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H26N4OS/c1-24-20(8-10-23-24)22(27)26-11-4-6-17-14-25(12-9-19(17)26)15-18-13-16-5-2-3-7-21(16)28-18/h2-3,5,7-8,10,13,17,19H,4,6,9,11-12,14-15H2,1H3/t17-,19+/m1/s1
• InChIKey: CONJDRKZDAOYKG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(2-methylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49347177
• LogD (pH = 7.4): 0.93996096
• Log P: 2.8292022
• 摩尔折射率: 124.1844 cm^3
• 极化性: 44.138664 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3