N-[(2R,3R)-2-hydroxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 597288
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2([C@H]([C@H](NC(=O)c3cnccc3)c3c2cccc3)O)CC1
• Canonical SMILES: O=C(c1cccnc1)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H27N3O5/c1-16-21(33-14-13-32-16)24(31)28-11-8-25(9-12-28)19-7-3-2-6-18(19)20(22(25)29)27-23(30)17-5-4-10-26-15-17/h2-7,10,15,20,22,29H,8-9,11-14H2,1H3,(H,27,30)/t20-,22+/m1/s1
• InChIKey: CYJHKLQZNVJSOV-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.160525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0052945036
• LogD (pH = 7.4): 0.010282534
• Log P: 0.010347281
• 摩尔折射率: 123.0422 cm^3
• 极化性: 46.610115 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -5.05
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 3