(4aR,8aS)-1-butyl-6-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 781224
• 分子式: C19H34N2O
• 平均质量: 306.48606
• 单一同位素质量: 306.26711372
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CC2CCCCC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)CC1CCCCC1
• InChI: InChI=1S/C19H34N2O/c1-2-3-12-21-18-11-13-20(14-16-7-5-4-6-8-16)15-17(18)9-10-19(21)22/h16-18H,2-15H2,1H3/t17-,18+/m1/s1
• InChIKey: CUYZFRFTYIYBGT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-butyl-6-(cyclohexylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-butyl-6-(cyclohexylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-butyl-6-(cyclohexylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32253718
• LogD (pH = 7.4): 0.41159546
• Log P: 3.1536171
• 摩尔折射率: 91.9691 cm^3
• 极化性: 36.279938 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3