(4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-fluorophenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 779962
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O2/c21-16-4-2-15(3-5-16)20(8-9-20)19(26)23-11-7-17-14(13-23)1-6-18(25)24(17)12-10-22/h2-5,14,17H,1,6-13,22H2/t14-,17+/m0/s1
• InChIKey: TYWXUJIQQDNUGE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-fluorophenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-fluorophenyl)cyclopropanecarbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}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): -2.1825352
• LogD (pH = 7.4): -0.98260117
• Log P: 0.75766176
• 摩尔折射率: 96.7831 cm^3
• 极化性: 37.542503 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.92
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4