1-(azepan-1-yl)-2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 404498
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: [C@@]1(C2CC2)([C@@H](CN(C1)CC(=O)N1CCCCCC1)C)O
• Canonical SMILES: O=C(N1CCCCCC1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H28N2O2/c1-13-10-17(12-16(13,20)14-6-7-14)11-15(19)18-8-4-2-3-5-9-18/h13-14,20H,2-12H2,1H3/t13-,16+/m1/s1
• InChIKey: MTTKRJKQVMRWDM-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[2-(1-azepanyl)-2-oxoethyl]-3-cyclopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7404321
• LogD (pH = 7.4): 0.025291448
• Log P: 1.0452665
• 摩尔折射率: 79.5382 cm^3
• 极化性: 31.367065 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3