N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 429823
• 分子式: C25H32N2O2S
• 平均质量: 424.59878
• 单一同位素质量: 424.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(CC2)CC=C(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)CC=C(C)C)cccc2
• InChI: InChI=1S/C25H32N2O2S/c1-18(2)10-13-27-14-11-25(12-15-27)21-9-5-4-8-20(21)23(24(25)29-3)26-22(28)17-19-7-6-16-30-19/h4-10,16,23-24H,11-15,17H2,1-3H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: GXKVCHZCNFFYAM-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-methyl-2-buten-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.143395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9605257
• LogD (pH = 7.4): 2.5851188
• Log P: 4.1248527
• 摩尔折射率: 123.7933 cm^3
• 极化性: 47.918644 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5