(4aS,8aR)-1-butyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 559621
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(N3CCOCC3)ccc2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H35N3O2/c1-2-3-10-26-22-9-11-24(18-20(22)7-8-23(26)27)17-19-5-4-6-21(16-19)25-12-14-28-15-13-25/h4-6,16,20,22H,2-3,7-15,17-18H2,1H3/t20-,22+/m0/s1
• InChIKey: FHPXUNRTSAYSAZ-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-{[3-(morpholin-4-yl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-(3-morpholin-4-ylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56024575
• LogD (pH = 7.4): 1.0210139
• Log P: 2.6533504
• 摩尔折射率: 114.3398 cm^3
• 极化性: 44.013138 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6