N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[4-(trifluoromethyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 390643
• 分子式: C28H29F3N2O3
• 平均质量: 498.5366696
• 单一同位素质量: 498.21302746
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)C(F)(F)F)cccc2
• InChI: InChI=1S/C28H29F3N2O3/c1-2-17-36-24-23(32-25(34)18-7-8-18)21-5-3-4-6-22(21)27(24)13-15-33(16-14-27)26(35)19-9-11-20(12-10-19)28(29,30)31/h2-6,9-12,18,23-24H,1,7-8,13-17H2,(H,32,34)/t23-,24+/m1/s1
• InChIKey: NADZILJEYBPEDA-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[4-(trifluoromethyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[4-(trifluoromethyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[4-(trifluoromethyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.078177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4863486
• LogD (pH = 7.4): 4.4863477
• Log P: 4.4863486
• 摩尔折射率: 130.5406 cm^3
• 极化性: 49.010983 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -7.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6