5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 731193
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n1(c(nc2c1c(C(=O)NCC1C3C4(CC4)C(C=C3)C1)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCC1CC2C3(C1C=C2)CC3)c1ccccn1
• InChI: InChI=1S/C28H31N5O3/c1-17(34)31-20-14-21(27(35)30-16-18-13-19-6-7-22(18)28(19)8-9-28)25-24(15-20)32-26(33(25)11-12-36-2)23-5-3-4-10-29-23/h3-7,10,14-15,18-19,22H,8-9,11-13,16H2,1-2H3,(H,30,35)(H,31,34)
• InChIKey: KEWNNAHLMHJRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-2-(pyridin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-2-(pyridin-2-yl)-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-2-(2-pyridinyl)-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5496025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4825857
• LogD (pH = 7.4): 2.4826243
• Log P: 2.482625
• 摩尔折射率: 149.0966 cm^3
• 极化性: 53.865456 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -6.97
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7