(3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 662871
• 分子式: C14H21N3
• 平均质量: 231.33664
• 单一同位素质量: 231.17354769
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)Cc1ncccc1C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncccc1C
• InChI: InChI=1S/C14H21N3/c1-10-3-2-6-16-14(10)9-17-7-12(11-4-5-11)13(15)8-17/h2-3,6,11-13H,4-5,7-9,15H2,1H3/t12-,13+/m1/s1
• InChIKey: ZPGHCCMTMXESNH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(3-methylpyridin-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6401186
• LogD (pH = 7.4): -1.0291258
• Log P: 1.190267
• 摩尔折射率: 69.243 cm^3
• 极化性: 27.539024 Å^3
• 极化表面积: 42.15 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: 0.85
• LOG S: 0.64
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 3