N-[(3S,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 695697
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O/c1-11(2)15-8-23(9-17(15)20-14(5)24)10-18-21-16-7-6-12(3)13(4)19(16)22-18/h6-7,11,15,17H,8-10H2,1-5H3,(H,20,24)(H,21,22)/t15-,17+/m0/s1
• InChIKey: UFAABRHZHPXNEF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.074249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6507058
• LogD (pH = 7.4): 2.2018101
• Log P: 2.481886
• 摩尔折射率: 96.4468 cm^3
• 极化性: 38.609524 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4