1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 357959
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)CN2CCN(CCC2)C)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1
• InChI: InChI=1S/C17H31N3O2/c1-16(2)12-20(13-17(16,22)14-5-6-14)15(21)11-19-8-4-7-18(3)9-10-19/h14,22H,4-13H2,1-3H3/t17-/m1/s1
• InChIKey: KFHCSTIJSQCGJF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-cyclopropyl-3-hydroxy-4,4-dimethylpyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: (3R)-3-cyclopropyl-4,4-dimethyl-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.775804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.833883
• LogD (pH = 7.4): -1.0951115
• Log P: 0.14976259
• 摩尔折射率: 88.0536 cm^3
• 极化性: 34.735294 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.16
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3