(3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 355853
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: n1c(cc([nH]1)CN1C[C@H](C2CC2)[C@H](C1)N)C1CC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H22N4/c15-13-8-18(7-12(13)9-1-2-9)6-11-5-14(17-16-11)10-3-4-10/h5,9-10,12-13H,1-4,6-8,15H2,(H,16,17)/t12-,13+/m1/s1
• InChIKey: CRNUOLRJCVCYON-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 14.449973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.671332
• LogD (pH = 7.4): -1.2471755
• Log P: 0.9483976
• 摩尔折射率: 72.4365 cm^3
• 极化性: 28.177094 Å^3
• 极化表面积: 57.94 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: 1.04
• LOG S: -0.88
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4