(4aS,8aR)-6-(3-chloro-5-fluorobenzoyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 480478
• 分子式: C18H23ClFN3O2
• 平均质量: 367.8455232
• 单一同位素质量: 367.14628289
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H23ClFN3O2/c1-21-5-7-23-16-4-6-22(11-12(16)2-3-17(23)24)18(25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7,11H2,1H3/t12-,16+/m0/s1
• InChIKey: FNXHVDHFCRNCIH-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-chloro-5-fluorobenzoyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-chloro-5-fluorobenzoyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-chloro-5-fluorobenzoyl)-1-[2-(methylamino)ethyl]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): -2.0018704
• LogD (pH = 7.4): -0.9505323
• Log P: 1.1788467
• 摩尔折射率: 95.0378 cm^3
• 极化性: 36.305866 Å^3
• 极化表面积: 52.65 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: 0.8
• LOG S: -2.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4