N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 680480
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2scc3c2OCCO3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H22N2O4S/c23-18-15(22-19(24)17-16-14(11-27-17)25-9-10-26-16)12-3-1-2-4-13(12)20(18)5-7-21-8-6-20/h1-4,11,15,18,21,23H,5-10H2,(H,22,24)/t15-,18+/m1/s1
• InChIKey: APCCDJJWMDLPOF-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.318746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9271299
• LogD (pH = 7.4): -0.9926364
• Log P: 1.2703992
• 摩尔折射率: 101.5352 cm^3
• 极化性: 39.336647 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.95
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 2