2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 313814
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: N1(CC(=O)N2CCCCC2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C14H25N3O/c15-13-9-16(8-12(13)11-4-5-11)10-14(18)17-6-2-1-3-7-17/h11-13H,1-10,15H2/t12-,13+/m1/s1
• InChIKey: HOSMCOHJUBXSTM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: (3R*,4S*)-4-cyclopropyl-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6085753
• LogD (pH = 7.4): -1.8956368
• Log P: 0.057331897
• 摩尔折射率: 72.1105 cm^3
• 极化性: 28.589474 Å^3
• 极化表面积: 49.57 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: 1.22
• LOG S: -2.08
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3