N-[(2R,3R)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 395038
• 分子式: C29H30N2O3S
• 平均质量: 486.6251
• 单一同位素质量: 486.19771383
• SMILES: c1(C(=O)N2CCC3([C@H]([C@H](NC(=O)c4ccccc4)c4c3cccc4)O)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccccc2)c2c(C31CCN(CC3)C(=O)c1csc3c1CCCC3)cccc2
• InChI: InChI=1S/C29H30N2O3S/c32-26-25(30-27(33)19-8-2-1-3-9-19)21-11-4-6-12-23(21)29(26)14-16-31(17-15-29)28(34)22-18-35-24-13-7-5-10-20(22)24/h1-4,6,8-9,11-12,18,25-26,32H,5,7,10,13-17H2,(H,30,33)/t25-,26+/m1/s1
• InChIKey: GXNXFMBVUNNFBL-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.850155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6736374
• LogD (pH = 7.4): 4.6736374
• Log P: 4.673638
• 摩尔折射率: 138.4504 cm^3
• 极化性: 52.364902 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -7.33
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3