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

• ChemBase编号: 531993
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(C(=O)CN(C2CCCC2)C)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C16H30N2O2/c1-12(2)16(20)11-18(9-13(16)3)15(19)10-17(4)14-7-5-6-8-14/h12-14,20H,5-11H2,1-4H3/t13-,16-/m1/s1
• InChIKey: RSADJRPINWDFDH-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(N-cyclopentyl-N-methylglycyl)-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2807941
• LogD (pH = 7.4): 0.47545597
• Log P: 1.5687594
• 摩尔折射率: 81.0106 cm^3
• 极化性: 32.094196 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: 1.99
• LOG S: -2.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4