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

• ChemBase编号: 484250
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C2CCCC2)CCC1=O)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C1CCCC1
• InChI: InChI=1S/C20H27FN2O/c21-17-5-3-4-15(12-17)13-23-19-10-11-22(18-6-1-2-7-18)14-16(19)8-9-20(23)24/h3-5,12,16,18-19H,1-2,6-11,13-14H2/t16-,19+/m1/s1
• InChIKey: MGCMYBACMRLMMD-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-cyclopentyl-1-[(3-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-cyclopentyl-1-[(3-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-cyclopentyl-1-(3-fluorobenzyl)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): -0.5207683
• LogD (pH = 7.4): 0.40482372
• Log P: 2.9373116
• 摩尔折射率: 93.5927 cm^3
• 极化性: 36.305435 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.69
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3