3-(2H-1,3-benzodioxol-5-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 765516
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23NO4/c1-16(2)9-18(10-17(16,3)20)15(19)7-5-12-4-6-13-14(8-12)22-11-21-13/h4,6,8,20H,5,7,9-11H2,1-3H3/t17-/m0/s1
• InChIKey: NOLROMZZBVMHQC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8295571
• LogD (pH = 7.4): 1.8295573
• Log P: 1.8295574
• 摩尔折射率: 81.6055 cm^3
• 极化性: 32.321484 Å^3
• 极化表面积: 59.0 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: 2.25
• LOG S: -3.35
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3