N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzamide

• ChemBase编号: 462831
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(nc2c(n1C)cccc2)CNc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H27N5O2/c1-26-13-17(11-18(26)14-28)24-22(29)15-7-9-16(10-8-15)23-12-21-25-19-5-3-4-6-20(19)27(21)2/h3-10,17-18,23,28H,11-14H2,1-2H3,(H,24,29)/t17-,18+/m1/s1
• InChIKey: KQCXYWGKHCQHTC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}benzamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.027882
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3312255
• LogD (pH = 7.4): 0.51731837
• Log P: 1.1644256
• 摩尔折射率: 114.5219 cm^3
• 极化性: 44.27885 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.29
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 6