(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 333177
• 分子式: C16H22F3N5O
• 平均质量: 357.3739896
• 单一同位素质量: 357.17764501
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)nc(C(F)(F)F)ccn1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O/c1-20-7-9-24-12-5-8-23(10-11(12)2-3-14(24)25)15-21-6-4-13(22-15)16(17,18)19/h4,6,11-12,20H,2-3,5,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: UJVHSDWEYYUMSA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9200919
• LogD (pH = 7.4): -0.8682593
• Log P: 1.261126
• 摩尔折射率: 87.7854 cm^3
• 极化性: 32.39243 Å^3
• 极化表面积: 61.36 Å^2