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

• ChemBase编号: 514606
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c3c(cncc3)ccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C27H31N3O2S/c1-32-26-25(29-24(31)18-33-2)22-8-3-4-9-23(22)27(26)11-14-30(15-12-27)17-20-7-5-6-19-16-28-13-10-21(19)20/h3-10,13,16,25-26H,11-12,14-15,17-18H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: XORTXLQPNVBVTB-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24128257
• LogD (pH = 7.4): 2.105744
• Log P: 3.1262374
• 摩尔折射率: 134.4494 cm^3
• 极化性: 53.68898 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.52
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4