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

• ChemBase编号: 833577
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCN1OCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCN1CCCO1)cccc2
• InChI: InChI=1S/C26H32N4O4/c1-33-24-23(28-25(32)19-7-12-27-13-8-19)20-5-2-3-6-21(20)26(24)10-16-29(17-11-26)22(31)9-15-30-14-4-18-34-30/h2-3,5-8,12-13,23-24H,4,9-11,14-18H2,1H3,(H,28,32)/t23-,24+/m1/s1
• InChIKey: IWHPPABCOVNTPG-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[3-(1,2-oxazolidin-2-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-(1,2-oxazolidin-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-1'-[3-(2-isoxazolidinyl)propanoyl]-2-methoxy-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5066025
• LogD (pH = 7.4): 0.50975233
• Log P: 0.50979275
• 摩尔折射率: 127.8251 cm^3
• 极化性: 49.579075 Å^3
• 极化表面积: 84.0 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: -2.99
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5