2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyridine-3-carboxamide

• ChemBase编号: 623990
• 分子式: C31H40N4O2S
• 平均质量: 532.7399
• 单一同位素质量: 532.28719754
• SMILES: C12(C3C=CC2CC3CNC(=O)c2c(nc(c3sc(cc3)C)cc2)N2CCC(N3CCC(CC3)O)CC2)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nc(ccc1C(=O)NCC1CC2C3(C1C=C2)CC3)c1ccc(s1)C
• InChI: InChI=1S/C31H40N4O2S/c1-20-2-7-28(38-20)27-6-4-25(30(37)32-19-21-18-22-3-5-26(21)31(22)12-13-31)29(33-27)35-14-8-23(9-15-35)34-16-10-24(36)11-17-34/h2-7,21-24,26,36H,8-19H2,1H3,(H,32,37)
• InChIKey: LGQONBGEJWGFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(5-methylthiophen-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}pyridine-3-carboxamide
• 别名: 2-(4-hydroxy-1,4'-bipiperidin-1'-yl)-6-(5-methyl-2-thienyl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.132098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6569313
• LogD (pH = 7.4): 2.2400084
• Log P: 3.8747869
• 摩尔折射率: 155.2812 cm^3
• 极化性: 59.871834 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.03
• LOG S: -8.28
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6