N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 842071
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@@H]1C[C@H](N(C1)C)CO)c2)N1CCOCC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c1-22-11-14(10-15(22)12-25)20-18(26)13-3-4-17-16(9-13)21-19(23(17)2)24-5-7-27-8-6-24/h3-4,9,14-15,25H,5-8,10-12H2,1-2H3,(H,20,26)/t14-,15+/m1/s1
• InChIKey: XTYFNKLHFWOGNC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9447482
• LogD (pH = 7.4): -0.08169249
• Log P: 0.46780127
• 摩尔折射率: 103.3649 cm^3
• 极化性: 40.175488 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.33
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4