N-[(2R,3R)-1'-(5-methylthiophene-2-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 339590
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ncccc1)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C27H29N3O3S/c1-18-10-11-23(34-18)26(32)30-15-12-27(13-16-30)22-9-4-3-8-21(22)24(29-19(2)31)25(27)33-17-20-7-5-6-14-28-20/h3-11,14,24-25H,12-13,15-17H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: PVAOGFYLCCILSI-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(5-methylthiophene-2-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-methylthiophene-2-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(5-methyl-2-thienyl)carbonyl]-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.96028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.23633
• LogD (pH = 7.4): 3.2443643
• Log P: 3.244469
• 摩尔折射率: 131.8847 cm^3
• 极化性: 50.734814 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.24
• LOG S: -6.14
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5