N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 484218
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1n[nH]cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cc[nH]n1)cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-30-23-22(26-21(29)15-18-5-4-14-31-18)19-6-2-3-7-20(19)24(23)9-12-28(13-10-24)16-17-8-11-25-27-17/h2-8,11,14,22-23H,9-10,12-13,15-16H2,1H3,(H,25,27)(H,26,29)/t22-,23+/m1/s1
• InChIKey: WMNKFGDCCHUBQX-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.943244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45532626
• LogD (pH = 7.4): 2.2131221
• Log P: 2.8737357
• 摩尔折射率: 122.4529 cm^3
• 极化性: 47.193855 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.51
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5