N-[(2R,3R)-2-ethoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 534305
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cnc(cn1)C)cccc2
• InChI: InChI=1S/C27H29N5O3/c1-3-35-24-23(31-25(33)19-7-6-12-28-16-19)20-8-4-5-9-21(20)27(24)10-13-32(14-11-27)26(34)22-17-29-18(2)15-30-22/h4-9,12,15-17,23-24H,3,10-11,13-14H2,1-2H3,(H,31,33)/t23-,24+/m1/s1
• InChIKey: KXOALCOZBIRTTE-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-(5-methylpyrazine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(5-methyl-2-pyrazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.192275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.167586
• LogD (pH = 7.4): 1.172575
• Log P: 1.1726397
• 摩尔折射率: 131.1729 cm^3
• 极化性: 50.079197 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.81
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 3