N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 585614
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1c3c(cncc3)ccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1cccc3c1ccnc3)cccc2
• InChI: InChI=1S/C29H33N3O2S/c1-3-17-34-28-27(31-26(33)20-35-2)24-9-4-5-10-25(24)29(28)12-15-32(16-13-29)19-22-8-6-7-21-18-30-14-11-23(21)22/h3-11,14,18,27-28H,1,12-13,15-17,19-20H2,2H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: UIOMXUOXSMXVJP-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(5-isoquinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.26244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97253263
• LogD (pH = 7.4): 2.8369942
• Log P: 3.8574872
• 摩尔折射率: 143.6121 cm^3
• 极化性: 57.144695 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7