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

• ChemBase编号: 427591
• 分子式: C26H36N2O2S
• 平均质量: 440.64124
• 单一同位素质量: 440.2497494
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)Cc1cccs1)CC
• InChI: InChI=1S/C26H36N2O2S/c1-4-19(5-2)18-28-14-12-26(13-15-28)22-11-7-6-10-21(22)24(25(26)30-3)27-23(29)17-20-9-8-16-31-20/h6-11,16,19,24-25H,4-5,12-15,17-18H2,1-3H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: WIQQJXJDHDGLRL-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4238324
• LogD (pH = 7.4): 2.1960933
• Log P: 4.897047
• 摩尔折射率: 127.6213 cm^3
• 极化性: 50.001614 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5