N-[(2R,3R)-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 449274
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1nccn1CC)cccc2
• InChI: InChI=1S/C25H30N4O2S/c1-3-29-14-11-26-21(29)16-28-12-9-25(10-13-28)20-7-5-4-6-19(20)22(23(25)31-2)27-24(30)18-8-15-32-17-18/h4-8,11,14-15,17,22-23H,3,9-10,12-13,16H2,1-2H3,(H,27,30)/t22-,23+/m1/s1
• InChIKey: IHDQWZQZLYAKIH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1-ethylimidazol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.559602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78798896
• LogD (pH = 7.4): 2.49431
• Log P: 2.9106553
• 摩尔折射率: 127.3793 cm^3
• 极化性: 48.756535 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.74
• LOG S: -5.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4