N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 552295
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cscn1)cccc2
• InChI: InChI=1S/C22H27N3O3S/c1-3-18(26)24-19-15-7-5-6-8-16(15)22(20(19)28-4-2)9-11-25(12-10-22)21(27)17-13-29-14-23-17/h5-8,13-14,19-20H,3-4,9-12H2,1-2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: ZOGWYNZQMYQJHQ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-ethoxy-1'-(1,3-thiazol-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.843043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1994405
• LogD (pH = 7.4): 2.1994398
• Log P: 2.199441
• 摩尔折射率: 112.2169 cm^3
• 极化性: 43.107853 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: 1.28
• LOG S: -4.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2