1-[(4aR,8aS)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one

• ChemBase编号: 377344
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: n1(c2nccs2)c(CN2[C@@H]3[C@@H](CN(C(=O)Cc4ccccc4)CC3)CCC2)ccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1cccn1c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C24H28N4OS/c29-23(16-19-6-2-1-3-7-19)27-14-10-22-20(17-27)8-4-12-26(22)18-21-9-5-13-28(21)24-25-11-15-30-24/h1-3,5-7,9,11,13,15,20,22H,4,8,10,12,14,16-18H2/t20-,22+/m1/s1
• InChIKey: FMDUDKZJMSTGMQ-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
• 别名: (4aR*,8aS*)-6-(phenylacetyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}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): 0.7851112
• LogD (pH = 7.4): 2.5327816
• Log P: 3.6776047
• 摩尔折射率: 130.6423 cm^3
• 极化性: 46.539185 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5