(4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 319376
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1([C@@H]2[C@@H](CN(C3Cc4c(C3)cccc4)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O/c27-23-8-7-20-16-25(21-12-18-5-1-2-6-19(18)13-21)11-9-22(20)26(23)15-17-4-3-10-24-14-17/h1-6,10,14,20-22H,7-9,11-13,15-16H2/t20-,22+/m1/s1
• InChIKey: MTFSZOHMZKUWMV-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.140545
• LogD (pH = 7.4): 0.119755186
• Log P: 2.3350253
• 摩尔折射率: 107.1536 cm^3
• 极化性: 41.523174 Å^3
• 极化表面积: 36.44 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: 1.82
• LOG S: -2.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3