1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 647969
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCc1ccncc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C15H21N3O/c16-14-10-18(9-13(14)12-2-3-12)15(19)4-1-11-5-7-17-8-6-11/h5-8,12-14H,1-4,9-10,16H2/t13-,14+/m1/s1
• InChIKey: CILIJEWPOARKGS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[3-(4-pyridinyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7188797
• LogD (pH = 7.4): -1.5998473
• Log P: 0.37670332
• 摩尔折射率: 73.7055 cm^3
• 极化性: 29.119507 Å^3
• 极化表面积: 59.22 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: 0.54
• LOG S: -0.25
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4