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

• ChemBase编号: 572973
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H31N3O2/c1-15(2)12-19(13-16(15,3)21)14(20)6-9-18-8-5-7-17(4)10-11-18/h21H,5-13H2,1-4H3/t16-/m0/s1
• InChIKey: VWLFLEHPJNRGDA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: (3R)-3,4,4-trimethyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7288134
• LogD (pH = 7.4): -2.1970603
• Log P: -0.036993988
• 摩尔折射率: 85.5596 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: 0.45
• LOG S: -1.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3