2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-cycloheptylacetamide

• ChemBase编号: 571875
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)CC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)N)C1CC1)NC1CCCCCC1
• InChI: InChI=1S/C16H29N3O/c17-15-10-19(9-14(15)12-7-8-12)11-16(20)18-13-5-3-1-2-4-6-13/h12-15H,1-11,17H2,(H,18,20)/t14-,15+/m1/s1
• InChIKey: XCWXJLWFWJCUDW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-cycloheptylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-N-cycloheptylacetamide
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-N-cycloheptylacetamide

理论计算性质

JChem

• Acid pKa: 15.870656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2474673
• LogD (pH = 7.4): -0.7016538
• Log P: 1.2271289
• 摩尔折射率: 80.687 cm^3
• 极化性: 32.27435 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 2.58
• LOG S: -3.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4