(4aS,8aR)-6-cyclopentyl-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 862029
• 分子式: C17H30N2OS
• 平均质量: 310.4979
• 单一同位素质量: 310.20788459
• SMILES: N1([C@H]2[C@H](CN(CC2)C2CCCC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C1CCCC1
• InChI: InChI=1S/C17H30N2OS/c1-21-12-4-10-19-16-9-11-18(15-5-2-3-6-15)13-14(16)7-8-17(19)20/h14-16H,2-13H2,1H3/t14-,16+/m0/s1
• InChIKey: NSBRYABSAPXAMZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-cyclopentyl-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-cyclopentyl-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-cyclopentyl-1-[3-(methylthio)propyl]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): -1.3796034
• LogD (pH = 7.4): -0.45314172
• Log P: 2.078373
• 摩尔折射率: 90.601 cm^3
• 极化性: 35.649834 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: 3.04
• LOG S: -4.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5