N-[(2R,3R)-2-methoxy-1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 345538
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCc1scnc1C)cccc2
• InChI: InChI=1S/C27H30N4O3S/c1-18-22(35-17-29-18)7-8-23(32)31-15-11-27(12-16-31)21-6-4-3-5-20(21)24(25(27)34-2)30-26(33)19-9-13-28-14-10-19/h3-6,9-10,13-14,17,24-25H,7-8,11-12,15-16H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: NUIVNIQSWARHFP-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.852247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0779347
• LogD (pH = 7.4): 2.08125
• Log P: 2.0812926
• 摩尔折射率: 134.909 cm^3
• 极化性: 51.694332 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.45
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5