N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 639791
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1sc(nc1)N(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cnc(s1)N(C)C)cccc2
• InChI: InChI=1S/C23H32N4O2S/c1-5-19(28)25-20-17-8-6-7-9-18(17)23(21(20)29-4)10-12-27(13-11-23)15-16-14-24-22(30-16)26(2)3/h6-9,14,20-21H,5,10-13,15H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: ADYQTLQULUNEHC-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-((2R*,3R*)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)propanamide

理论计算性质

JChem

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.111543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.073421426
• LogD (pH = 7.4): 1.805347
• Log P: 3.0249205
• 摩尔折射率: 121.1972 cm^3
• 极化性: 46.575703 Å^3

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.37