N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 473059
• 分子式: C24H30N2O2S
• 平均质量: 410.5722
• 单一同位素质量: 410.20279921
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(CC2)CC=C(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)CC=C(C)C)cccc2
• InChI: InChI=1S/C24H30N2O2S/c1-17(2)8-12-26-13-10-24(11-14-26)20-7-5-4-6-19(20)21(22(24)28-3)25-23(27)18-9-15-29-16-18/h4-9,15-16,21-22H,10-14H2,1-3H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: YPONLONOYZPVSG-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-en-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-methyl-2-buten-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.755304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8479278
• LogD (pH = 7.4): 2.4725273
• Log P: 4.012248
• 摩尔折射率: 119.9578 cm^3
• 极化性: 45.869278 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4