N-[3-(pyridin-2-yl)propyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 792148
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNc2ncc(C(=O)NCCCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)NCCCc1ccccn1
• InChI: InChI=1S/C24H28N4O/c29-23(26-13-3-5-20-4-1-2-12-25-20)17-6-9-22(27-15-17)28-16-18-14-19-7-8-21(18)24(19)10-11-24/h1-2,4,6-9,12,15,18-19,21H,3,5,10-11,13-14,16H2,(H,26,29)(H,27,28)/t18-,19-,21-/m1/s1
• InChIKey: QWVVUPGSPJKZMY-SFHLNBCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• 别名: N-[3-(2-pyridinyl)propyl]-6-{[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.642111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.374162
• LogD (pH = 7.4): 2.5499423
• Log P: 2.5525174
• 摩尔折射率: 116.5485 cm^3
• 极化性: 43.611423 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.02
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8