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

• ChemBase编号: 606060
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c3c(cncc3)ccc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccc2c1ccnc2)COc1ccccc1
• InChI: InChI=1S/C31H31N3O3/c35-28(21-37-24-9-2-1-3-10-24)33-29-26-11-4-5-12-27(26)31(30(29)36)14-17-34(18-15-31)20-23-8-6-7-22-19-32-16-13-25(22)23/h1-13,16,19,29-30,36H,14-15,17-18,20-21H2,(H,33,35)/t29-,30+/m1/s1
• InChIKey: IOFJELQVFWFDGQ-IHLOFXLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.72559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.038855653
• LogD (pH = 7.4): 1.5327111
• Log P: 3.3864398
• 摩尔折射率: 143.1801 cm^3
• 极化性: 57.14317 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.78
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6