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

• ChemBase编号: 794206
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNc2ncc(C(=O)N(Cc3n(ccn3)C)CC)cc2)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3)Cc1nccn1C
• InChI: InChI=1S/C23H29N5O/c1-3-28(15-21-24-10-11-27(21)2)22(29)16-4-7-20(25-13-16)26-14-17-12-18-5-6-19(17)23(18)8-9-23/h4-7,10-11,13,17-19H,3,8-9,12,14-15H2,1-2H3,(H,25,26)/t17-,18-,19-/m1/s1
• InChIKey: MXFRMKRAPZIKAR-GUDVDZBRSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-{[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amino}pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2461331
• LogD (pH = 7.4): 1.9023626
• Log P: 1.9219006
• 摩尔折射率: 116.597 cm^3
• 极化性: 43.082306 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6