(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 509914
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1([C@H]2[C@H](CN(CC2)CC2CCNCC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)CC1CCNCC1
• InChI: InChI=1S/C22H37N3O/c26-22-7-6-20-17-24(16-19-8-12-23-13-9-19)14-11-21(20)25(22)15-10-18-4-2-1-3-5-18/h4,19-21,23H,1-3,5-17H2/t20-,21+/m0/s1
• InChIKey: PQJZMFBJCNXVNJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(piperidin-4-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.809163
• LogD (pH = 7.4): -3.576268
• Log P: 1.8951124
• 摩尔折射率: 108.5979 cm^3
• 极化性: 42.365463 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.08
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5