(3R,4R)-1-{2-[(dimethylamino)methyl]benzoyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 479483
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)c2c(CN(C)C)cccc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)18(22)12-20(10-14(18)3)17(21)16-9-7-6-8-15(16)11-19(4)5/h6-9,13-14,22H,10-12H2,1-5H3/t14-,18-/m1/s1
• InChIKey: CVGGGLMUHHNIJR-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-[(dimethylamino)methyl]benzoyl}-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-[(dimethylamino)methyl]benzoyl}-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{2-[(dimethylamino)methyl]benzoyl}-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6251195
• LogD (pH = 7.4): 1.1448308
• Log P: 2.1181302
• 摩尔折射率: 90.3816 cm^3
• 极化性: 34.83011 Å^3
• 极化表面积: 43.78 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: 0.98
• LOG S: -2.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4