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

• ChemBase编号: 424865
• 分子式: C30H30N2O3S
• 平均质量: 498.6358
• 单一同位素质量: 498.19771383
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c3c(ccc1O)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1c(O)ccc3c1cccc3)cccc2
• InChI: InChI=1S/C30H30N2O3S/c1-35-28-27(31-29(34)21-12-17-36-19-21)23-8-4-5-9-25(23)30(28)13-15-32(16-14-30)18-24-22-7-3-2-6-20(22)10-11-26(24)33/h2-12,17,19,27-28,33H,13-16,18H2,1H3,(H,31,34)/t27-,28+/m1/s1
• InChIKey: XURDLGXDGMDRQH-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.097403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.694019
• LogD (pH = 7.4): 2.957524
• Log P: 3.6624491
• 摩尔折射率: 143.8833 cm^3
• 极化性: 56.45447 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -5.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4