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

• ChemBase编号: 490146
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)CN1C(=O)CCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)CN1CCCC1=O)cccc2
• InChI: InChI=1S/C26H30N4O4/c1-34-24-23(28-25(33)20-9-4-5-13-27-20)18-7-2-3-8-19(18)26(24)11-15-29(16-12-26)22(32)17-30-14-6-10-21(30)31/h2-5,7-9,13,23-24H,6,10-12,14-17H2,1H3,(H,28,33)/t23-,24+/m1/s1
• InChIKey: BBWUOKVHGBPXDA-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2-oxo-1-pyrrolidinyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.580325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6110111
• LogD (pH = 7.4): 0.6110251
• Log P: 0.61102784
• 摩尔折射率: 126.0716 cm^3
• 极化性: 48.585857 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.47
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4