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

• ChemBase编号: 363882
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCN1C(=O)CCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCN1CCCCC1=O)cccc2
• InChI: InChI=1S/C28H34N4O4/c1-36-26-25(30-27(35)20-9-14-29-15-10-20)21-6-2-3-7-22(21)28(26)12-18-32(19-13-28)24(34)11-17-31-16-5-4-8-23(31)33/h2-3,6-7,9-10,14-15,25-26H,4-5,8,11-13,16-19H2,1H3,(H,30,35)/t25-,26+/m1/s1
• InChIKey: MISCQFVXUOBXPI-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90373427
• LogD (pH = 7.4): 0.9067206
• Log P: 0.9067589
• 摩尔折射率: 135.744 cm^3
• 极化性: 52.25486 Å^3
• 极化表面积: 91.84 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: 1.54
• LOG S: -3.88
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5