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

• ChemBase编号: 653798
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)CN2CCN(CCC2)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H31N3O2/c1-13(2)16(21)12-19(10-14(16)3)15(20)11-18-7-5-6-17(4)8-9-18/h13-14,21H,5-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: OERPBHFZEKPYIF-GDBMZVCRSA-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]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: (3R*,4R*)-3-isopropyl-4-methyl-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8686657
• LogD (pH = 7.4): -1.1294352
• Log P: 0.12113691
• 摩尔折射率: 85.5129 cm^3
• 极化性: 33.62167 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: 0.79
• LOG S: -2.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3