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

• ChemBase编号: 455271
• 分子式: C29H31N3O2S
• 平均质量: 485.64034
• 单一同位素质量: 485.21369825
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C29H31N3O2S/c1-34-28-27(31-26(33)18-22-8-6-16-35-22)23-9-3-4-10-24(23)29(28)12-14-32(15-13-29)19-21-17-20-7-2-5-11-25(20)30-21/h2-11,16-17,27-28,30H,12-15,18-19H2,1H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: DSDIALUXHSNBJH-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9926699
• LogD (pH = 7.4): 3.7615087
• Log P: 4.5068426
• 摩尔折射率: 140.2517 cm^3
• 极化性: 55.60666 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.42
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5