N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 415838
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C27H28N2O4S/c1-31-25-24(28-26(30)19-8-13-34-16-19)20-4-2-3-5-21(20)27(25)9-11-29(12-10-27)15-18-6-7-22-23(14-18)33-17-32-22/h2-8,13-14,16,24-25H,9-12,15,17H2,1H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: VWHIMGWVQRYXHP-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.667625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2530106
• LogD (pH = 7.4): 3.0227592
• Log P: 3.9987082
• 摩尔折射率: 131.2191 cm^3
• 极化性: 50.806087 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.84
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4