1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 470704
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H27N3O2/c1-13(2)19(24)12-21(11-14(19)3)18(23)9-10-22-15(4)20-16-7-5-6-8-17(16)22/h5-8,13-14,24H,9-12H2,1-4H3/t14-,19-/m1/s1
• InChIKey: BSGSKVDIWJUBFY-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.951928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1857
• LogD (pH = 7.4): 1.8434968
• Log P: 1.8671457
• 摩尔折射率: 93.6146 cm^3
• 极化性: 37.76531 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4