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

• ChemBase编号: 551758
• 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)N1C[C@H](CC1)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H27N5O3/c1-22-9-13(8-14(22)11-25)20-18(27)12-3-4-17-16(7-12)21-19(23(17)2)24-6-5-15(26)10-24/h3-4,7,13-15,25-26H,5-6,8-11H2,1-2H3,(H,20,27)/t13-,14+,15+/m1/s1
• InChIKey: DIOLAJVFHZXTBY-ILXRZTDVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.391936
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4714606
• LogD (pH = 7.4): -0.6051605
• Log P: -0.05559841
• 摩尔折射率: 103.1493 cm^3
• 极化性: 40.103825 Å^3
• 极化表面积: 93.86 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: 3
• Log P: -0.47
• LOG S: -2.83
• 极化表面积: 93.86 Å^2
• 可自由旋转的化学键: 4