1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 773455
• 分子式: C27H29F3N4O2
• 平均质量: 498.5399696
• 单一同位素质量: 498.22426085
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1[C@@H]2[C@@H](CN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C27H29F3N4O2/c1-18-31-22-6-2-3-7-24(22)33(18)16-13-25(35)34-14-4-5-20-17-32(15-12-23(20)34)26(36)19-8-10-21(11-9-19)27(28,29)30/h2-3,6-11,20,23H,4-5,12-17H2,1H3/t20-,23+/m1/s1
• InChIKey: XEZFZDWJBXMVTN-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-decahydro-1,6-naphthyridin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-octahydro-1,6-naphthyridin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (4aR*,8aS*)-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-6-[4-(trifluoromethyl)benzoyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7162871
• LogD (pH = 7.4): 3.3740842
• Log P: 3.397733
• 摩尔折射率: 130.3578 cm^3
• 极化性: 49.81009 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4