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

• ChemBase编号: 425897
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1nccs1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1nccs1)cccc2
• InChI: InChI=1S/C23H29N3O3S/c1-3-13-29-22-21(25-19(27)16-28-2)17-6-4-5-7-18(17)23(22)8-11-26(12-9-23)15-20-24-10-14-30-20/h3-7,10,14,21-22H,1,8-9,11-13,15-16H2,2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: MIAPFKQJURJDMU-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.076773144
• LogD (pH = 7.4): 1.6046104
• Log P: 2.029946
• 摩尔折射率: 117.8274 cm^3
• 极化性: 45.89872 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.02
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7